cometadata/datacite-titles-descriptions-related-identifiers huggingface dataset:
DOI: 10.14272/ldxfvrhoyyugka-uhfffaoysa-n/chmo0000595
title: 13C nuclear magnetic resonance spectroscopy (13C NMR) ()
title: InChI=1S/C44H28N4/c1-5-13-41-33(9-1)34-10-2-6-14-42(34)47(41)31-21-17-29(18-22-31)37-27-39-40(46-26-25-45-39)28-38(37)30-19-23-32(24-20-30)48-43-15-7-3-11-35(43)36-12-4-8-16-44(36)48/h1-28H

description: dataset for 13C nuclear magnetic resonance spectroscopy (13C NMR)
DOI: 10.14272/ldxfvrhoyyugka-uhfffaoysa-n/chmo0000292.1
title: ultraviolet-visible spectrophotometry (UV-VIS) ()
title: InChI=1S/C44H28N4/c1-5-13-41-33(9-1)34-10-2-6-14-42(34)47(41)31-21-17-29(18-22-31)37-27-39-40(46-26-25-45-39)28-38(37)30-19-23-32(24-20-30)48-43-15-7-3-11-35(43)36-12-4-8-16-44(36)48/h1-28H

description: dataset for ultraviolet-visible spectrophotometry (UV-VIS)
DOI: 10.14272/ldxfvrhoyyugka-uhfffaoysa-n/chmo0001148
title: 1H--13C heteronuclear multiple bond coherence (13C-1H HMBC) ()
title: InChI=1S/C44H28N4/c1-5-13-41-33(9-1)34-10-2-6-14-42(34)47(41)31-21-17-29(18-22-31)37-27-39-40(46-26-25-45-39)28-38(37)30-19-23-32(24-20-30)48-43-15-7-3-11-35(43)36-12-4-8-16-44(36)48/h1-28H

description: dataset for 1H--13C heteronuclear multiple bond coherence (13C-1H HMBC)
DOI: 10.14272/ldxfvrhoyyugka-uhfffaoysa-n/chmo0000470
title: mass spectrometry (MS) ()
title: InChI=1S/C44H28N4/c1-5-13-41-33(9-1)34-10-2-6-14-42(34)47(41)31-21-17-29(18-22-31)37-27-39-40(46-26-25-45-39)28-38(37)30-19-23-32(24-20-30)48-43-15-7-3-11-35(43)36-12-4-8-16-44(36)48/h1-28H

description: dataset for mass spectrometry (MS)
DOI: 10.14272/ldxfvrhoyyugka-uhfffaoysa-n/chmo0000292
title: ultraviolet-visible spectrophotometry (UV-VIS) ()
title: InChI=1S/C44H28N4/c1-5-13-41-33(9-1)34-10-2-6-14-42(34)47(41)31-21-17-29(18-22-31)37-27-39-40(46-26-25-45-39)28-38(37)30-19-23-32(24-20-30)48-43-15-7-3-11-35(43)36-12-4-8-16-44(36)48/h1-28H

description: dataset for ultraviolet-visible spectrophotometry (UV-VIS)
DOI: 10.14272/ldxfvrhoyyugka-uhfffaoysa-n/chmo0000630
title: infrared absorption spectroscopy (IR) ()
title: InChI=1S/C44H28N4/c1-5-13-41-33(9-1)34-10-2-6-14-42(34)47(41)31-21-17-29(18-22-31)37-27-39-40(46-26-25-45-39)28-38(37)30-19-23-32(24-20-30)48-43-15-7-3-11-35(43)36-12-4-8-16-44(36)48/h1-28H

description: dataset for infrared absorption spectroscopy (IR)
DOI: 10.14272/ldxfvrhoyyugka-uhfffaoysa-n.1
title: 6,7-bis(4-(9H-carbazol-9-yl)phenyl)quinoxaline
title: InChI=1S/C44H28N4/c1-5-13-41-33(9-1)34-10-2-6-14-42(34)47(41)31-21-17-29(18-22-31)37-27-39-40(46-26-25-45-39)28-38(37)30-19-23-32(24-20-30)48-43-15-7-3-11-35(43)36-12-4-8-16-44(36)48/h1-28H

description: This is a physical chemical entity[CHEBI_24431] associated with a molecule[CHEBI_25367].
 The molecule[CHEBI_25367] can be described by the following structural desciptors[cheminf_000085]:
 InChI descriptor[cheminf_000113]: InChI=1S/C44H28N4/c1-5-13-41-33(9-1)34-10-2-6-14-42(34)47(41)31-21-17-29(18-22-31)37-27-39-40(46-26-25-45-39)28-38(37)30-19-23-32(24-20-30)48-43-15-7-3-11-35(43)36-12-4-8-16-44(36)48/h1-28H, and canonical SMILES descriptor[cheminf_000007]: c1cnc2c(n1)cc(c(c2)c1ccc(cc1)n1c2ccccc2c2c1cccc2)c1ccc(cc1)n1c2ccccc2c2c1cccc2, and by the IUPAC name[cheminf_000107]: .
 
 The physical chemical entity[CHEBI_24431] has a component solvent[CHEBI_46787] which is described by the canonical SMILES descriptor[cheminf_000007]:
 
 The physical chemical entity[CHEBI_24431] has the following Sample ID as registered in the research data repository chemotion (www.chemotion-repository.net, https://doi.org/10.25504/FAIRsharing.iagXcR): CRS-32719

 The physical chemical entity[CHEBI_24431] can be described by the physical descriptors [CHEMINF_000025]:
 Melting point descriptor[CHEMINF_000256]: 
 Boiling point descriptor[CHEMINF_000257]: 
 Refractive index descriptor[CHEMINF_000253]:

 The physical chemical entity[CHEBI_24431] can be further described by the following assays[OBI:0000070][CHMO:0001133]:
 
 CHMO:0000593 | 1H nuclear magnetic resonance spectroscopy (1H NMR)
 
 CHMO:0000595 | 13C nuclear magnetic resonance spectroscopy (13C NMR)
 
 CHMO:0001150 | 1H--1H correlation spectroscopy (1H-1H COSY)
 
 CHMO:0001148 | 1H--13C heteronuclear multiple bond coherence (13C-1H HMBC)
 
 CHMO:0000470 | mass spectrometry (MS)
 
 CHMO:0000630 | infrared absorption spectroscopy (IR)
 
 CHMO:0000292 | ultraviolet-visible spectrophotometry (UV-VIS)
 
 CHMO:0000292 | ultraviolet-visible spectrophotometry (UV-VIS)
 
 CHMO:0002522 | excitation--emission matrix fluorescence spectroscopy (EEM)
 
 The physical chemical entity[CHEBI_24431] was deposited to the Molecule Archive of the Karlsruhe Insitute of Technology (KIT) with the following Sample ID: 

 Used ontologies:
 CHEBI - Chemical Entities of Biological Interest
 CHEMINF - chemical information ontology (information entities about chemical entities)
 CHMO - Chemical Methods Ontology
 OBI - Ontology for Biomedical Investigations
DOI: 10.14272/ldxfvrhoyyugka-uhfffaoysa-n/chmo0002522
title: excitation--emission matrix fluorescence spectroscopy (EEM) ()
title: InChI=1S/C44H28N4/c1-5-13-41-33(9-1)34-10-2-6-14-42(34)47(41)31-21-17-29(18-22-31)37-27-39-40(46-26-25-45-39)28-38(37)30-19-23-32(24-20-30)48-43-15-7-3-11-35(43)36-12-4-8-16-44(36)48/h1-28H

description: dataset for excitation--emission matrix fluorescence spectroscopy (EEM)
DOI: 10.14272/lcwzmmshtcjrsw-uhfffaoysa-n/chmo0001146
title: 1H--13C heteronuclear single quantum coherence (1H-13C HSQC) ()
title: InChI=1S/C44H29N5/c45-44-27-46-38-25-36(28-17-21-30(22-18-28)48-40-13-5-1-9-32(40)33-10-2-6-14-41(33)48)37(26-39(38)47-44)29-19-23-31(24-20-29)49-42-15-7-3-11-34(42)35-12-4-8-16-43(35)49/h1-27H,(H2,45,47)

description: dataset for 1H--13C heteronuclear single quantum coherence (1H-13C HSQC)
DOI: 10.14272/lcwzmmshtcjrsw-uhfffaoysa-n/chmo0000595
title: 13C nuclear magnetic resonance spectroscopy (13C NMR) ()
title: InChI=1S/C44H29N5/c45-44-27-46-38-25-36(28-17-21-30(22-18-28)48-40-13-5-1-9-32(40)33-10-2-6-14-41(33)48)37(26-39(38)47-44)29-19-23-31(24-20-29)49-42-15-7-3-11-34(42)35-12-4-8-16-43(35)49/h1-27H,(H2,45,47)

description: dataset for 13C nuclear magnetic resonance spectroscopy (13C NMR)
DOI: 10.14272/lcwzmmshtcjrsw-uhfffaoysa-n/chmo0000470
title: mass spectrometry (MS) ()
title: InChI=1S/C44H29N5/c45-44-27-46-38-25-36(28-17-21-30(22-18-28)48-40-13-5-1-9-32(40)33-10-2-6-14-41(33)48)37(26-39(38)47-44)29-19-23-31(24-20-29)49-42-15-7-3-11-34(42)35-12-4-8-16-43(35)49/h1-27H,(H2,45,47)

description: dataset for mass spectrometry (MS)
DOI: 10.14272/lcwzmmshtcjrsw-uhfffaoysa-n/chmo0000593
title: 1H nuclear magnetic resonance spectroscopy (1H NMR) ()
title: InChI=1S/C44H29N5/c45-44-27-46-38-25-36(28-17-21-30(22-18-28)48-40-13-5-1-9-32(40)33-10-2-6-14-41(33)48)37(26-39(38)47-44)29-19-23-31(24-20-29)49-42-15-7-3-11-34(42)35-12-4-8-16-43(35)49/h1-27H,(H2,45,47)

description: dataset for 1H nuclear magnetic resonance spectroscopy (1H NMR)
DOI: 10.14272/lcwzmmshtcjrsw-uhfffaoysa-n.1
title: 6,7-bis(4-(9H-carbazol-9-yl)phenyl)quinoxalin-2-amine
title: InChI=1S/C44H29N5/c45-44-27-46-38-25-36(28-17-21-30(22-18-28)48-40-13-5-1-9-32(40)33-10-2-6-14-41(33)48)37(26-39(38)47-44)29-19-23-31(24-20-29)49-42-15-7-3-11-34(42)35-12-4-8-16-43(35)49/h1-27H,(H2,45,47)

description: This is a physical chemical entity[CHEBI_24431] associated with a molecule[CHEBI_25367].
 The molecule[CHEBI_25367] can be described by the following structural desciptors[cheminf_000085]:
 InChI descriptor[cheminf_000113]: InChI=1S/C44H29N5/c45-44-27-46-38-25-36(28-17-21-30(22-18-28)48-40-13-5-1-9-32(40)33-10-2-6-14-41(33)48)37(26-39(38)47-44)29-19-23-31(24-20-29)49-42-15-7-3-11-34(42)35-12-4-8-16-43(35)49/h1-27H,(H2,45,47), and canonical SMILES descriptor[cheminf_000007]: Nc1cnc2c(n1)cc(c(c2)c1ccc(cc1)n1c2ccccc2c2c1cccc2)c1ccc(cc1)n1c2ccccc2c2c1cccc2, and by the IUPAC name[cheminf_000107]: .
 
 The physical chemical entity[CHEBI_24431] has a component solvent[CHEBI_46787] which is described by the canonical SMILES descriptor[cheminf_000007]:
 
 The physical chemical entity[CHEBI_24431] has the following Sample ID as registered in the research data repository chemotion (www.chemotion-repository.net, https://doi.org/10.25504/FAIRsharing.iagXcR): CRS-30001

 The physical chemical entity[CHEBI_24431] can be described by the physical descriptors [CHEMINF_000025]:
 Melting point descriptor[CHEMINF_000256]: 
 Boiling point descriptor[CHEMINF_000257]: 
 Refractive index descriptor[CHEMINF_000253]:

 The physical chemical entity[CHEBI_24431] can be further described by the following assays[OBI:0000070][CHMO:0001133]:
 
 CHMO:0000470 | mass spectrometry (MS)
 
 CHMO:0000593 | 1H nuclear magnetic resonance spectroscopy (1H NMR)
 
 CHMO:0000595 | 13C nuclear magnetic resonance spectroscopy (13C NMR)
 
 CHMO:0001146 | 1H--13C heteronuclear single quantum coherence (1H-13C HSQC)
 
 CHMO:0000630 | infrared absorption spectroscopy (IR)
 
 The physical chemical entity[CHEBI_24431] was deposited to the Molecule Archive of the Karlsruhe Insitute of Technology (KIT) with the following Sample ID: 

 Used ontologies:
 CHEBI - Chemical Entities of Biological Interest
 CHEMINF - chemical information ontology (information entities about chemical entities)
 CHMO - Chemical Methods Ontology
 OBI - Ontology for Biomedical Investigations
DOI: 10.14272/lcwzmmshtcjrsw-uhfffaoysa-n/chmo0000630
title: infrared absorption spectroscopy (IR) ()
title: InChI=1S/C44H29N5/c45-44-27-46-38-25-36(28-17-21-30(22-18-28)48-40-13-5-1-9-32(40)33-10-2-6-14-41(33)48)37(26-39(38)47-44)29-19-23-31(24-20-29)49-42-15-7-3-11-34(42)35-12-4-8-16-43(35)49/h1-27H,(H2,45,47)

description: dataset for infrared absorption spectroscopy (IR)
DOI: 10.14272/sgjynzqdiatetd-uhfffaoysa-n.1
title: 2-(4-(quinoxalin-6-yl)-1H-1,2,3-triazol-1-yl)quinoxaline
title: InChI=1S/C18H11N7/c1-2-4-15-13(3-1)21-10-18(22-15)25-11-17(23-24-25)12-5-6-14-16(9-12)20-8-7-19-14/h1-11H

description: This is a physical chemical entity[CHEBI_24431] associated with a molecule[CHEBI_25367].
 The molecule[CHEBI_25367] can be described by the following structural desciptors[cheminf_000085]:
 InChI descriptor[cheminf_000113]: InChI=1S/C18H11N7/c1-2-4-15-13(3-1)21-10-18(22-15)25-11-17(23-24-25)12-5-6-14-16(9-12)20-8-7-19-14/h1-11H, and canonical SMILES descriptor[cheminf_000007]: c1ccc2c(c1)nc(cn2)n1nnc(c1)c1ccc2c(c1)nccn2, and by the IUPAC name[cheminf_000107]: .
 
 The physical chemical entity[CHEBI_24431] has a component solvent[CHEBI_46787] which is described by the canonical SMILES descriptor[cheminf_000007]:
 
 The physical chemical entity[CHEBI_24431] has the following Sample ID as registered in the research data repository chemotion (www.chemotion-repository.net, https://doi.org/10.25504/FAIRsharing.iagXcR): CRS-29864

 The physical chemical entity[CHEBI_24431] can be described by the physical descriptors [CHEMINF_000025]:
 Melting point descriptor[CHEMINF_000256]: 
 Boiling point descriptor[CHEMINF_000257]: 
 Refractive index descriptor[CHEMINF_000253]:

 The physical chemical entity[CHEBI_24431] can be further described by the following assays[OBI:0000070][CHMO:0001133]:
 
 CHMO:0000593 | 1H nuclear magnetic resonance spectroscopy (1H NMR)
 
 CHMO:0000595 | 13C nuclear magnetic resonance spectroscopy (13C NMR)
 
 CHMO:0001146 | 1H--13C heteronuclear single quantum coherence (1H-13C HSQC)
 
 CHMO:0001150 | 1H--1H correlation spectroscopy (1H-1H COSY)
 
 CHMO:0001148 | 1H--13C heteronuclear multiple bond coherence (13C-1H HMBC)
 
 CHMO:0000470 | mass spectrometry (MS)
 
 CHMO:0000630 | infrared absorption spectroscopy (IR)
 
 The physical chemical entity[CHEBI_24431] was deposited to the Molecule Archive of the Karlsruhe Insitute of Technology (KIT) with the following Sample ID: 

 Used ontologies:
 CHEBI - Chemical Entities of Biological Interest
 CHEMINF - chemical information ontology (information entities about chemical entities)
 CHMO - Chemical Methods Ontology
 OBI - Ontology for Biomedical Investigations
DOI: 10.14272/sgjynzqdiatetd-uhfffaoysa-n/chmo0000470
title: mass spectrometry (MS) ()
title: InChI=1S/C18H11N7/c1-2-4-15-13(3-1)21-10-18(22-15)25-11-17(23-24-25)12-5-6-14-16(9-12)20-8-7-19-14/h1-11H

description: dataset for mass spectrometry (MS)
DOI: 10.14272/sgjynzqdiatetd-uhfffaoysa-n/chmo0000593
title: 1H nuclear magnetic resonance spectroscopy (1H NMR) ()
title: InChI=1S/C18H11N7/c1-2-4-15-13(3-1)21-10-18(22-15)25-11-17(23-24-25)12-5-6-14-16(9-12)20-8-7-19-14/h1-11H

description: dataset for 1H nuclear magnetic resonance spectroscopy (1H NMR)
DOI: 10.14272/sgjynzqdiatetd-uhfffaoysa-n/chmo0000595
title: 13C nuclear magnetic resonance spectroscopy (13C NMR) ()
title: InChI=1S/C18H11N7/c1-2-4-15-13(3-1)21-10-18(22-15)25-11-17(23-24-25)12-5-6-14-16(9-12)20-8-7-19-14/h1-11H

description: dataset for 13C nuclear magnetic resonance spectroscopy (13C NMR)
DOI: 10.14272/sgjynzqdiatetd-uhfffaoysa-n/chmo0000630
title: infrared absorption spectroscopy (IR) ()
title: InChI=1S/C18H11N7/c1-2-4-15-13(3-1)21-10-18(22-15)25-11-17(23-24-25)12-5-6-14-16(9-12)20-8-7-19-14/h1-11H

description: dataset for infrared absorption spectroscopy (IR)
DOI: 10.14272/sgjynzqdiatetd-uhfffaoysa-n/chmo0001146
title: 1H--13C heteronuclear single quantum coherence (1H-13C HSQC) ()
title: InChI=1S/C18H11N7/c1-2-4-15-13(3-1)21-10-18(22-15)25-11-17(23-24-25)12-5-6-14-16(9-12)20-8-7-19-14/h1-11H

description: dataset for 1H--13C heteronuclear single quantum coherence (1H-13C HSQC)
DOI: 10.14272/sgjynzqdiatetd-uhfffaoysa-n/chmo0001148
title: 1H--13C heteronuclear multiple bond coherence (13C-1H HMBC) ()
title: InChI=1S/C18H11N7/c1-2-4-15-13(3-1)21-10-18(22-15)25-11-17(23-24-25)12-5-6-14-16(9-12)20-8-7-19-14/h1-11H

description: dataset for 1H--13C heteronuclear multiple bond coherence (13C-1H HMBC)
DOI: 10.14272/sgjynzqdiatetd-uhfffaoysa-n/chmo0001150
title: 1H--1H correlation spectroscopy (1H-1H COSY) ()
title: InChI=1S/C18H11N7/c1-2-4-15-13(3-1)21-10-18(22-15)25-11-17(23-24-25)12-5-6-14-16(9-12)20-8-7-19-14/h1-11H

description: dataset for 1H--1H correlation spectroscopy (1H-1H COSY)
DOI: 10.14272/ukcwzdpmpcrweb-uhfffaoysa-n/chmo0000470
title: mass spectrometry (MS) ()
title: InChI=1S/C24H20N10/c1(7-17-15-33(31-29-17)23-13-25-19-9-3-5-11-21(19)27-23)2-8-18-16-34(32-30-18)24-14-26-20-10-4-6-12-22(20)28-24/h3-6,9-16H,1-2,7-8H2

description: dataset for mass spectrometry (MS)
DOI: 10.14272/ukcwzdpmpcrweb-uhfffaoysa-n/chmo0000595
title: 13C nuclear magnetic resonance spectroscopy (13C NMR) ()
title: InChI=1S/C24H20N10/c1(7-17-15-33(31-29-17)23-13-25-19-9-3-5-11-21(19)27-23)2-8-18-16-34(32-30-18)24-14-26-20-10-4-6-12-22(20)28-24/h3-6,9-16H,1-2,7-8H2

description: dataset for 13C nuclear magnetic resonance spectroscopy (13C NMR)
DOI: 10.14272/ukcwzdpmpcrweb-uhfffaoysa-n/chmo0001146
title: 1H--13C heteronuclear single quantum coherence (1H-13C HSQC) ()
title: InChI=1S/C24H20N10/c1(7-17-15-33(31-29-17)23-13-25-19-9-3-5-11-21(19)27-23)2-8-18-16-34(32-30-18)24-14-26-20-10-4-6-12-22(20)28-24/h3-6,9-16H,1-2,7-8H2

description: dataset for 1H--13C heteronuclear single quantum coherence (1H-13C HSQC)
DOI: 10.14272/ukcwzdpmpcrweb-uhfffaoysa-n.1
title: 1,4-bis(1-(quinoxalin-2-yl)-1H-1,2,3-triazol-4-yl)butane
title: InChI=1S/C24H20N10/c1(7-17-15-33(31-29-17)23-13-25-19-9-3-5-11-21(19)27-23)2-8-18-16-34(32-30-18)24-14-26-20-10-4-6-12-22(20)28-24/h3-6,9-16H,1-2,7-8H2

description: This is a physical chemical entity[CHEBI_24431] associated with a molecule[CHEBI_25367].
 The molecule[CHEBI_25367] can be described by the following structural desciptors[cheminf_000085]:
 InChI descriptor[cheminf_000113]: InChI=1S/C24H20N10/c1(7-17-15-33(31-29-17)23-13-25-19-9-3-5-11-21(19)27-23)2-8-18-16-34(32-30-18)24-14-26-20-10-4-6-12-22(20)28-24/h3-6,9-16H,1-2,7-8H2, and canonical SMILES descriptor[cheminf_000007]: C(Cc1nnn(c1)c1cnc2c(n1)cccc2)CCc1nnn(c1)c1cnc2c(n1)cccc2, and by the IUPAC name[cheminf_000107]: .
 
 The physical chemical entity[CHEBI_24431] has a component solvent[CHEBI_46787] which is described by the canonical SMILES descriptor[cheminf_000007]:
 
 ClC(Cl)Cl
 
 The physical chemical entity[CHEBI_24431] has the following Sample ID as registered in the research data repository chemotion (www.chemotion-repository.net, https://doi.org/10.25504/FAIRsharing.iagXcR): CRS-29818

 The physical chemical entity[CHEBI_24431] can be described by the physical descriptors [CHEMINF_000025]:
 Melting point descriptor[CHEMINF_000256]: 
 Boiling point descriptor[CHEMINF_000257]: 
 Refractive index descriptor[CHEMINF_000253]:

 The physical chemical entity[CHEBI_24431] can be further described by the following assays[OBI:0000070][CHMO:0001133]:
 
 CHMO:0000593 | 1H nuclear magnetic resonance spectroscopy (1H NMR)
 
 CHMO:0000595 | 13C nuclear magnetic resonance spectroscopy (13C NMR)
 
 CHMO:0001146 | 1H--13C heteronuclear single quantum coherence (1H-13C HSQC)
 
 CHMO:0000470 | mass spectrometry (MS)
 
 CHMO:0000630 | infrared absorption spectroscopy (IR)
 
 The physical chemical entity[CHEBI_24431] was deposited to the Molecule Archive of the Karlsruhe Insitute of Technology (KIT) with the following Sample ID: 

 Used ontologies:
 CHEBI - Chemical Entities of Biological Interest
 CHEMINF - chemical information ontology (information entities about chemical entities)
 CHMO - Chemical Methods Ontology
 OBI - Ontology for Biomedical Investigations
DOI: 10.14272/ukcwzdpmpcrweb-uhfffaoysa-n/chmo0000593
title: 1H nuclear magnetic resonance spectroscopy (1H NMR) ()
title: InChI=1S/C24H20N10/c1(7-17-15-33(31-29-17)23-13-25-19-9-3-5-11-21(19)27-23)2-8-18-16-34(32-30-18)24-14-26-20-10-4-6-12-22(20)28-24/h3-6,9-16H,1-2,7-8H2

description: dataset for 1H nuclear magnetic resonance spectroscopy (1H NMR)
DOI: 10.14272/ukcwzdpmpcrweb-uhfffaoysa-n/chmo0000630
title: infrared absorption spectroscopy (IR) ()
title: InChI=1S/C24H20N10/c1(7-17-15-33(31-29-17)23-13-25-19-9-3-5-11-21(19)27-23)2-8-18-16-34(32-30-18)24-14-26-20-10-4-6-12-22(20)28-24/h3-6,9-16H,1-2,7-8H2

description: dataset for infrared absorption spectroscopy (IR)
DOI: 10.14272/aurnnogatkgxhr-uhfffaoysa-n.1
title: N4-(6-chloroquinoxalin-2-yl)-N1,N1-diethylpentane-1,4-diamine
title: InChI=1S/C17H25ClN4/c1-4-22(5-2)10-6-7-13(3)20-17-12-19-16-11-14(18)8-9-15(16)21-17/h8-9,11-13H,4-7,10H2,1-3H3,(H,20,21)

description: This is a physical chemical entity[CHEBI_24431] associated with a molecule[CHEBI_25367].
 The molecule[CHEBI_25367] can be described by the following structural desciptors[cheminf_000085]:
 InChI descriptor[cheminf_000113]: InChI=1S/C17H25ClN4/c1-4-22(5-2)10-6-7-13(3)20-17-12-19-16-11-14(18)8-9-15(16)21-17/h8-9,11-13H,4-7,10H2,1-3H3,(H,20,21), and canonical SMILES descriptor[cheminf_000007]: CCN(CCCC(Nc1cnc2c(n1)ccc(c2)Cl)C)CC, and by the IUPAC name[cheminf_000107]: .
 
 The physical chemical entity[CHEBI_24431] has a component solvent[CHEBI_46787] which is described by the canonical SMILES descriptor[cheminf_000007]:
 
 The physical chemical entity[CHEBI_24431] has the following Sample ID as registered in the research data repository chemotion (www.chemotion-repository.net, https://doi.org/10.25504/FAIRsharing.iagXcR): CRS-29612

 The physical chemical entity[CHEBI_24431] can be described by the physical descriptors [CHEMINF_000025]:
 Melting point descriptor[CHEMINF_000256]: 
 Boiling point descriptor[CHEMINF_000257]: 
 Refractive index descriptor[CHEMINF_000253]:

 The physical chemical entity[CHEBI_24431] can be further described by the following assays[OBI:0000070][CHMO:0001133]:
 
 CHMO:0000593 | 1H nuclear magnetic resonance spectroscopy (1H NMR)
 
 CHMO:0000595 | 13C nuclear magnetic resonance spectroscopy (13C NMR)
 
 CHMO:0000470 | mass spectrometry (MS)
 
 CHMO:0000630 | infrared absorption spectroscopy (IR)
 
 CHMO:0001146 | 1H--13C heteronuclear single quantum coherence (1H-13C HSQC)
 
 CHMO:0001150 | 1H--1H correlation spectroscopy (1H-1H COSY)
 
 CHMO:0001148 | 1H--13C heteronuclear multiple bond coherence (13C-1H HMBC)
 
 The physical chemical entity[CHEBI_24431] was deposited to the Molecule Archive of the Karlsruhe Insitute of Technology (KIT) with the following Sample ID: 

 Used ontologies:
 CHEBI - Chemical Entities of Biological Interest
 CHEMINF - chemical information ontology (information entities about chemical entities)
 CHMO - Chemical Methods Ontology
 OBI - Ontology for Biomedical Investigations
DOI: 10.14272/aurnnogatkgxhr-uhfffaoysa-n/chmo0000470
title: mass spectrometry (MS) ()
title: InChI=1S/C17H25ClN4/c1-4-22(5-2)10-6-7-13(3)20-17-12-19-16-11-14(18)8-9-15(16)21-17/h8-9,11-13H,4-7,10H2,1-3H3,(H,20,21)

description: dataset for mass spectrometry (MS)
DOI: 10.14272/aurnnogatkgxhr-uhfffaoysa-n/chmo0000593
title: 1H nuclear magnetic resonance spectroscopy (1H NMR) ()
title: InChI=1S/C17H25ClN4/c1-4-22(5-2)10-6-7-13(3)20-17-12-19-16-11-14(18)8-9-15(16)21-17/h8-9,11-13H,4-7,10H2,1-3H3,(H,20,21)

description: dataset for 1H nuclear magnetic resonance spectroscopy (1H NMR)
DOI: 10.14272/aurnnogatkgxhr-uhfffaoysa-n/chmo0000595
title: 13C nuclear magnetic resonance spectroscopy (13C NMR) ()
title: InChI=1S/C17H25ClN4/c1-4-22(5-2)10-6-7-13(3)20-17-12-19-16-11-14(18)8-9-15(16)21-17/h8-9,11-13H,4-7,10H2,1-3H3,(H,20,21)

description: dataset for 13C nuclear magnetic resonance spectroscopy (13C NMR)
DOI: 10.14272/aurnnogatkgxhr-uhfffaoysa-n/chmo0000630
title: infrared absorption spectroscopy (IR) ()
title: InChI=1S/C17H25ClN4/c1-4-22(5-2)10-6-7-13(3)20-17-12-19-16-11-14(18)8-9-15(16)21-17/h8-9,11-13H,4-7,10H2,1-3H3,(H,20,21)

description: dataset for infrared absorption spectroscopy (IR)
DOI: 10.14272/aurnnogatkgxhr-uhfffaoysa-n/chmo0001146
title: 1H--13C heteronuclear single quantum coherence (1H-13C HSQC) ()
title: InChI=1S/C17H25ClN4/c1-4-22(5-2)10-6-7-13(3)20-17-12-19-16-11-14(18)8-9-15(16)21-17/h8-9,11-13H,4-7,10H2,1-3H3,(H,20,21)

description: dataset for 1H--13C heteronuclear single quantum coherence (1H-13C HSQC)
DOI: 10.14272/aurnnogatkgxhr-uhfffaoysa-n/chmo0001148
title: 1H--13C heteronuclear multiple bond coherence (13C-1H HMBC) ()
title: InChI=1S/C17H25ClN4/c1-4-22(5-2)10-6-7-13(3)20-17-12-19-16-11-14(18)8-9-15(16)21-17/h8-9,11-13H,4-7,10H2,1-3H3,(H,20,21)

description: dataset for 1H--13C heteronuclear multiple bond coherence (13C-1H HMBC)
DOI: 10.14272/aurnnogatkgxhr-uhfffaoysa-n/chmo0001150
title: 1H--1H correlation spectroscopy (1H-1H COSY) ()
title: InChI=1S/C17H25ClN4/c1-4-22(5-2)10-6-7-13(3)20-17-12-19-16-11-14(18)8-9-15(16)21-17/h8-9,11-13H,4-7,10H2,1-3H3,(H,20,21)

description: dataset for 1H--1H correlation spectroscopy (1H-1H COSY)
DOI: 10.14272/xwmpenqmecoogg-uhfffaoysa-n/chmo0000470
title: mass spectrometry (MS) ()
title: InChI=1S/C20H24N8/c1-3-5-7-15-13-27(25-23-15)17-9-10-18-19(11-17)21-12-20(22-18)28-14-16(24-26-28)8-6-4-2/h9-14H,3-8H2,1-2H3

description: dataset for mass spectrometry (MS)
DOI: 10.14272/xwmpenqmecoogg-uhfffaoysa-n/chmo0000595
title: 13C nuclear magnetic resonance spectroscopy (13C NMR) ()
title: InChI=1S/C20H24N8/c1-3-5-7-15-13-27(25-23-15)17-9-10-18-19(11-17)21-12-20(22-18)28-14-16(24-26-28)8-6-4-2/h9-14H,3-8H2,1-2H3

description: dataset for 13C nuclear magnetic resonance spectroscopy (13C NMR)
DOI: 10.14272/xwmpenqmecoogg-uhfffaoysa-n/chmo0000630
title: infrared absorption spectroscopy (IR) ()
title: InChI=1S/C20H24N8/c1-3-5-7-15-13-27(25-23-15)17-9-10-18-19(11-17)21-12-20(22-18)28-14-16(24-26-28)8-6-4-2/h9-14H,3-8H2,1-2H3

description: dataset for infrared absorption spectroscopy (IR)