JAZL/ChemGist-CHON huggingface dataset:
Compound: N,N-Diallyl-5-methoxytryptamine
SMILES: O(c1cc2c([nH]cc2CCN(CC=C)CC=C)cc1)C
InChIKey: HGRHWEAUHXYNNP-UHFFFAOYSA-N
Synonyms: N,N-Diallyl-5-methoxytryptamine, 928822-98-4, 5-MeO-DALT, 1H-Indole-3-ethanamine, 5-methoxy-N,N-di-2-propen-1-yl-, N-Allyl-N-(2-(5-methoxy-1H-indol-3-yl)ethyl)prop-2-en-1-amine, V25VK0QTAA, DTXSID30239169, N-allyl-N-[2-(5-methoxy-1H-indol-3-yl)ethyl]prop-2-en-1-amine, RefChem:913486, DTXCID00161660, 5-Methoxy-N,N-diallyl-1H-indole-3-ethanamine, 5-methoxy DALT, 5-methoxy-N,N-diallyltryptamine, CHEMBL2391541, N-[2-(5-methoxy-1H-indol-3-yl)ethyl]-N-prop-2-enylprop-2-en-1-amine, MFCD11655942, 5-methoxy-n,n-di-2-propen-1-yl-1h-indole-3-ethanamine, N-[2-(5-Methoxy-1H-indol-3-yl)ethyl]-N-(prop-2-en-1-yl)prop-2-en-1-amine, 5-MeO-DALT; 5-Methoxy-N,N-diallyltryptamine, UNII-V25VK0QTAA, [2-(5-methoxy-1H-indol-3-yl)ethyl]bis(prop-2-en-1-yl)amine, 5-METHOXY-DALT, 5-MEO DALT, 5-Methoxy-diallyltryptamine, SCHEMBL15162217, SCHEMBL29404034, CHEBI:190972, HGRHWEAUHXYNNP-UHFFFAOYSA-N, BDBM50435344, AKOS005145816, AC-8818, FD21443, AS-30565, PD019558, N,N-DI ALLYL-5-METHOXY TRYPTAMINE, NS00017658, C22723, 5-MeO-DALT (5-Methoxy-N,N-diallyltryptamine), Q9134216, 5-MeO-DALT (5-Methoxy-N,N-diallyltryptamine) 1.0 mg/ml in Acetonitrile
Theoretical properties:
molecular_formula: C17H22N2O
molecular_weight: 270.37 g/mol
exact_mass: 270.173213330 g/mol
formal_charge: 0
hydrogen_bond_donor_count: 1
hydrogen_bond_acceptor_count: 2
rotatable_bond_count: 8
heavy_atom_count: 20
topological_polar_surface_area: 28.3 Å²
isotope_atom_count: 0
covalently_bonded_unit_count: 1
Physical properties:
Descriptions:
pubchem: 1h-indole-3-ethanamine, 5-methoxy-n,n-di-2-propen-1-yl- is a member of tryptamines.
chembl: Unnamed Compound is a small molecule listed in the ChEMBL database but has not progressed to an approved clinical phase.
wikipedia: 5-MeO-DALT, also known as N,N-diallyl-5-methoxytryptamine or as foxtrot, is a psychedelic drug of the tryptamine and 5-methoxytryptamine families. It is taken orally.
5-MeO-DALT was first synthesized and described by Alexander Shulgin, who disclosed the compound in 2004. It has been encountered as a novel designer and recreational drug.
Compound: 936015-60-0
SMILES: O=C(Oc1c2c([nH]cc2CCN(C(C)C)C(C)C)ccc1)C
InChIKey: ZPAOVGZYDSXCPK-UHFFFAOYSA-N
Synonyms: 936015-60-0, 4-Acetoxy-DiPT, XV36ISE3YQ, N,N-Diisopropyl-4-acetoxytryptamine, DTXSID30239482, 3-(2-(BIS(1-METHYLETHYL)AMINO)ETHYL)-1H-INDOL-4-YL ACETATE, RefChem:1066470, DTXCID50161973, 4-ACETOXY-N,N-DIISOPROPYLTRYPTAMINE, 4-AcO-DIPT, UNII-XV36ISE3YQ, [3-[2-[di(propan-2-yl)amino]ethyl]-1H-indol-4-yl] acetate, 3-(2-(Diisopropylamino)ethyl)-1H-indol-4-yl acetate, 3-{2-[bis(propan-2-yl)amino]ethyl}-1H-indol-4-yl acetate, 4-acetoxy DIPT, IPRACETIN, SCHEMBL4210376, SCHEMBL29403199, CHEBI:191025, ZPAOVGZYDSXCPK-UHFFFAOYSA-N, AKOS022182911, EN-0014, PD047607, NS00017735, Q3491199, 3-{2-[Di(propan-2-yl)amino]ethyl}-1H-indol-4-yl acetate, 1H-INDOL-4-OL, 3-(2-(BIS(1-METHYLETHYL)AMINO)ETHYL)-, 4-ACETATE
Theoretical properties:
molecular_formula: C18H26N2O2
molecular_weight: 302.4 g/mol
exact_mass: 302.199428076 g/mol
formal_charge: 0
hydrogen_bond_donor_count: 1
hydrogen_bond_acceptor_count: 3
rotatable_bond_count: 7
heavy_atom_count: 22
topological_polar_surface_area: 45.3 Å²
isotope_atom_count: 0
covalently_bonded_unit_count: 1
Physical properties:
Descriptions:
pubchem: 4-acetoxy-n,n-diisopropyltryptamine is a member of tryptamines.
wikipedia: Substituted tryptamines, or simply tryptamines, also known as serotonin analogues (i.e., 5-hydroxytryptamine analogues), are organic compounds which may be thought of as being derived from tryptamine itself. The molecular structures of all tryptamines contain an indole ring system, joined to an amino (NH2) group via an ethyl (−CH2–CH2−) sidechain. In substituted tryptamines, the indole ring, sidechain, and/or amino group are modified by substituting another group for one of the hydrogen (H) atoms.
Well-known tryptamines include serotonin, an important neurotransmitter, and melatonin, a hormone involved in regulating the sleep-wake cycle. Tryptamine alkaloids are found in fungi, plants and animals; and sometimes used by humans for the neurological or psychotropic effects of the substance. Prominent examples of tryptamine alkaloids include psilocybin (from "psilocybin mushrooms") and DMT. In South America, dimethyltryptamine is obtained from numerous plant sources, like chacruna, and it is often used in ayahuasca brews. Many synthetic tryptamines have also been made, including the migraine drug sumatriptan, and psychedelic drugs. A 2022 study has found the variety of tryptamines present in wild mushrooms may affect the therapeutic impact.
The tryptamine structure, in particular its indole ring, may be part of the structure of some more complex compounds, for example cyclized tryptamines like LSD, ibogaine, harmaline, mitragynine and yohimbine. A thorough investigation of dozens of tryptamine compounds was published by Alexander Shulgin and Ann Shulgin in 1997 under the title TiHKAL (Tryptamines I Have Known and Loved).
Compound: 2-Nitroguanidine
SMILES: O=[N+]([O-])N=C(N)N
InChIKey: IDCPFAYURAQKDZ-UHFFFAOYSA-N
Synonyms: 2-Nitroguanidine, .alpha.-Nitroguanidine, NSC 41036, UN 0282 (Salt/Mix), UN 1336 (Salt/Mix), SCHEMBL107617, SCHEMBL940991, SCHEMBL940993, CHEBI:39181, [Oxido(oxo)hydrazono]methanediamine #, AKOS006223445, DB-052774, Q126657
Theoretical properties:
molecular_formula: CH4N4O2
molecular_weight: 104.07 g/mol
exact_mass: 104.03342538 g/mol
formal_charge: 0
hydrogen_bond_donor_count: 2
hydrogen_bond_acceptor_count: 3
rotatable_bond_count: 0
heavy_atom_count: 7
topological_polar_surface_area: 110 Å²
isotope_atom_count: 0
covalently_bonded_unit_count: 1
Physical properties:
Descriptions:
pubchem: 2-nitroguanidine is a nitroguanidine and a one-carbon compound. It is a tautomer of a 1-nitroguanidine.
chembl: Unnamed Compound is a small molecule listed in the ChEMBL database but has not progressed to an approved clinical phase.
wikipedia: Nitroguanidine - sometimes abbreviated NQ or NGu - is a colorless, crystalline solid that decomposes at 239 °C (462 °F), without melting. Nitroguanidine is an extremely insensitive but powerful high explosive. Nitroguanidine is used as an energetic material (propellant or high explosive),  precursor for insecticides, and for other purposes.
Compound: HYDROQUININE
SMILES: O(c1cc2c(nccc2[C@@H](O)[C@H]3N4C[C@H](CC)[C@H](C3)CC4)cc1)C
InChIKey: LJOQGZACKSYWCH-WZBLMQSHSA-N
Synonyms: HYDROQUININE, 522-66-7, (-)-Dihydroquinine, 10,11-dihydroquinine, (-)-hydroquinine, (-)-10,11-dihydroquinine, 31J3Q51T6L, NSC-41799, DTXSID70878516, Cinchonan-9-ol, 10,11-dihydro-6'-methoxy-, (8alpha,9R)-, RefChem:147104, DTXCID301016562, (R)-((1S,2S,4S,5R)-5-ethyl-1-azabicyclo(2.2.2)octan-2-yl)(6-methoxyquinolin-4-yl)methanol, 208-334-0, Dihydroquinine, (1R)-((2S,4S,5R)-5-Ethylquinuclidin-2-yl)(6-methoxyquinolin-4-yl)methanol, MFCD00151107, C20H26N2O2, Quinine Sulfate EP Impurity C, (R)-((1S,2S,4S,5R)-5-ethylquinuclidin-2-yl)(6-methoxyquinolin-4-yl)methanol, (R)-[(2S,4S,5R)-5-ethyl-1-azabicyclo[2.2.2]octan-2-yl]-(6-methoxyquinolin-4-yl)methanol, (R)-[(2S,4S,5R)-5-ethylquinuclidin-2-yl]-(6-methoxy-4-quinolyl)methanol, (8alpha,9R)-10,11-Dihydro-6'-methoxycinchonan-9-ol, 23495-98-9, Hydrochinin, Quinine, 10,11-dihydro-, Cinchonan-9-ol, 10,11-dihydro-6'-methoxy-, (8.alpha.,9R)-, NSC41799, UNII-31J3Q51T6L, EINECS 208-334-0, NSC 41799, Hydroquinine, 98%, Hydroquinine (Standard), Dihydroquinidine;(+)-Hydroquinidine;Hydroconquinine, HYDROQUININE [MI], HYDROQUININE [WHO-DD], SCHEMBL109600, SCHEMBL109601, CHEMBL588934, MEGxp0_001893, orb1300047, orb3140486, SCHEMBL7905453, DIHYDROQUININE [WHO-IP], ACon1_002104, CHEBI:135994, EBC-44323, HY-42034R, AKOS015920285, DB13718, FH30590, (R)-[(2S,4S,5R)-5-ethyl-1-azabicyclo[2.2.2]octan-2-yl](6-methoxyquinolin-4-yl)methanol, NCGC00179825-01, NCGC00385355-01, AC-30190, SY009729, QUINIDINE SULFATE IMPURITY C [WHO-IP], QUININE BISULFATE IMPURITY C [WHO-IP], D70296, EN300-1710087, QUININE SULFATE IMPURITY C [EP IMPURITY], F093441, (8a,9R)-10,11-Dihydro-6'-methoxycinchonan-9-ol, Q5276450, (8|A,9R)-10,11-Dihydro-6'-methoxycinchonan-9-ol, BRD-K13794225-001-01-5, QUININE HYDROCHLORIDE IMPURITY C [EP IMPURITY], (9R)-6'-Methoxy-8alpha-10,11-dihydrocinchonan-9-ol, Z3234911758, QUININE BISULFATE HEPTAHYDRATE IMPURITY C [WHO-IP], (8.ALPHA.,9R)-10,11-DIHYDRO-6'-METHOXYCINCHONAN-9-OL, (R)-((2S,4S,5R)-5-ETHYL-1-AZABICYCLO(2.2.2)OCT-2-YL)(6-METHOXYQUINOLIN-4-YL)METHANOL [WHO-IP]
Theoretical properties:
molecular_formula: C20H26N2O2
molecular_weight: 326.4 g/mol
exact_mass: 326.199428076 g/mol
formal_charge: 0
hydrogen_bond_donor_count: 1
hydrogen_bond_acceptor_count: 4
rotatable_bond_count: 4
heavy_atom_count: 24
topological_polar_surface_area: 45.6 Å²
isotope_atom_count: 0
covalently_bonded_unit_count: 1
Physical properties:
Descriptions:
pubchem: Hydroquinine is a cinchona alkaloid.
chembl: HYDROQUININE is a small molecule listed in the ChEMBL database and has reached clinical trial phase -1.0.
wikipedia: Dihydroquinine, also known as hydroquinine or DHQ, is an organic compound and as a cinchona alkaloid closely related to quinine. The specific rotation is −148° in ethanol. A derivative of this molecule is used as chiral ligand in the AD-mix for Sharpless dihydroxylation.
DHQ also inhibits growth of the parasite Toxoplasma gondii by inducing mitochondrial membrane damage, but does not disrupt host mitochondrial membrane potential, as well as reactive oxygen species (ROS) generation.
Compound: SCHEMBL109602
SMILES: O(c1cc2c(nccc2[C@@H](O)C3N4CC(CC)C(C3)CC4)cc1)C
InChIKey: LJOQGZACKSYWCH-WGFDLZGGSA-N
Synonyms: SCHEMBL109602, CHEMBL2079611, BDBM50407154, CS-W019883, (R)-(5-ethyl-1-azabicyclo[2.2.2]octan-2-yl)-(6-methoxyquinolin-4-yl)methanol, HY-42034
Theoretical properties:
molecular_formula: C20H26N2O2
molecular_weight: 326.4 g/mol
exact_mass: 326.199428076 g/mol
formal_charge: 0
hydrogen_bond_donor_count: 1
hydrogen_bond_acceptor_count: 4
rotatable_bond_count: 4
heavy_atom_count: 24
topological_polar_surface_area: 45.6 Å²
isotope_atom_count: 0
covalently_bonded_unit_count: 1
Physical properties:
Descriptions:
Compound: Deltamin (VAN)
SMILES: O=C1N=C(N)OC1c2ccccc2
InChIKey: NRNCYVBFPDDJNE-UHFFFAOYSA-N
Synonyms: Deltamin (VAN), Pemolina [DCIT], Pemolina [Italian], Cylert (TN), Pemolinum [INN-Latin], UNII-7GAQ2332NK, Pemoline (JAN/USAN/INN), HSDB 3148, Pemoline [USAN:INN:BAN:JAN], 2-Amino-5-phenyl4(5H)-oxazolone, EINECS 218-438-8, MFCD00083197, NSC 25159, NSC 169499, FP156788, AI3-61124, D00744, Q419008
Theoretical properties:
molecular_formula: C9H8N2O2
molecular_weight: 176.17 g/mol
exact_mass: 176.058577502 g/mol
formal_charge: 0
hydrogen_bond_donor_count: 2
hydrogen_bond_acceptor_count: 3
rotatable_bond_count: 1
heavy_atom_count: 13
topological_polar_surface_area: 62.2 Å²
isotope_atom_count: 0
covalently_bonded_unit_count: 1
Physical properties:
Descriptions:
chebi: A member of the class of 1,3-oxazoles that is 1,3-oxazol-4(5<em>H</em>)-one which is substituted by an amino group at position 2 and by a phenyl group at position 5. A central nervous system stimulant, it was used to treat hyperactivity disorders in children, but withdrawn from use following reports of serious hepatotoxicity.
chembl: PEMOLINE is a small molecule listed in the ChEMBL database and has reached clinical trial phase 4.0.
Compound: Ald-52
SMILES: O=C(N(CC)CC)[C@@H]1C=C2c3c4c(n(C(=O)C)cc4C[C@H]2N(C1)C)ccc3
InChIKey: FJOWXGYLIWJFCH-OXQOHEQNSA-N
Synonyms: Ald-52, 1-Acetyllysergic acid diethylamide, N-acetyl-LSD, D-1-Acetyl lysergic acid diethylamide, ACETYLLYSERGIDE, BRN 0054234, R224WJZ8M7, ACETYL LYSERGIDE, 1-ACETYL-LSD, Lysergamide, 1-acetyl-N,N-diethyl-, UNII-R224WJZ8M7, ALD-52 [NFLIS-DRUG], DTXSID20186370, Ergoline-8-carboxamide, 1-acetyl-9,10-didehydro-N,N-diethyl-6-methyl-, (8-beta)-, 1-ACETYL LYSERGIC ACID DIETHYLAMIDE, 4-25-00-00972 (Beilstein Handbook Reference), ALD-52 (NFLIS-DRUG), (8)-1-ACETYL-N,N-DIETHYL-6-METHYL-9,10-DIDEHYDROERGOLINE-8-CARBOXAMIDE, Ergoline-8-carboxamide, 1-acetyl-9,10-didehydro-N,N-diethyl-6-methyl-, (8.beta.)-, RefChem:110624, DTXCID30108861, Ergoline-8.beta.-carboxamide, 1-acetyl-9,10-didehydro-N,N-diethyl-6-methyl-, Lysergamide, 1-acetyl-N,N-diethyl-(6CI,7CI), Ergoline-8beta-carboxamide, 1-acetyl-9,10-didehydro-N,N-diethyl-6-methyl-, Ergoline-8-carboxamide, 1-acetyl-9,10-didehydro-N,N-diethyl-6-methyl-, (8beta)-, FJOWXGYLIWJFCH-UHFFFAOYSA-N, 3270-02-8, ALD-52 (solution), (6aR,9R)-4-acetyl-N,N-diethyl-7-methyl-6,6a,8,9-tetrahydroindolo[4,3-fg]quinoline-9-carboxamide, 1-acetyl-N,N-diethyllysergamide, SCHEMBL20970862, AKOS040750307, HY-138218, NS00093632, Q4032934, 1-Acetyl-N,N-diethyl-6-methyl-9,10-didehydroergoline-8beta-carboxamide
Theoretical properties:
molecular_formula: C22H27N3O2
molecular_weight: 365.5 g/mol
exact_mass: 365.21032711 g/mol
formal_charge: 0
hydrogen_bond_donor_count: 0
hydrogen_bond_acceptor_count: 3
rotatable_bond_count: 3
heavy_atom_count: 27
topological_polar_surface_area: 45.6 Å²
isotope_atom_count: 0
covalently_bonded_unit_count: 1
Physical properties:
Descriptions:
wikipedia: ALD-52, also known as 1-acetyl-LSD (1A-LSD) and falsely as "Orange Sunshine", is a psychedelic drug of the lysergamide family related to lysergic acid diethylamide (LSD). It is taken orally.
The drug acts as a readily converted prodrug of LSD and hence has very similar properties to those of LSD, including in terms of onset, duration, and subjective psychedelic effects. LSD itself acts as a non-selective agonist of serotonin and dopamine receptors, including of the serotonin 5-HT2A receptor, and this mediates its hallucinogenic effects. ALD-52 is a 1-acyllysergamide, specifically the 1-acetyl derivative of LSD, and is closely related to other 1-acyllysergamide LSD prodrugs, such as 1P-LSD, 1V-LSD, and 1cP-LSD. The drug has about 90 to 100% of the potency of LSD.
ALD-52 was first described in the literature by Albert Hofmann and colleagues at Sandoz in 1957. It was once claimed that the "Orange Sunshine" LSD distributed by Tim Scully and Nick Sand during the 1967 Summer of Love in the United States was actually ALD-52 rather than LSD, but this turned out to be untrue. ALD-52 was first definitely encountered as a novel designer drug in 2016. The drug is a key parent compound and inspiration for the 1-acyllysergamide prodrugs like 1P-LSD that were developed by Lizard Labs and emerged as designer drugs in the mid-2010s.
Compound: Samandarine
SMILES: O1[C@@H]2NC[C@H]1[C@@]3([C@@H]4[C@H]([C@H]5[C@](C[C@H](C5)O)(C)CC4)CC[C@@H]3C2)C
InChIKey: HJCSQOSWSRPBOU-XTXNWKRWSA-N
Synonyms: Samandarine, 467-51-6, IJN7TXF3HK, CHEBI:36324, DTXSID80894040, (1R,2S,3S,6R,8S,10S,11S,14R,16S)-2,6-dimethyl-19-oxa-17-azapentacyclo[14.2.1.02,14.03,11.06,10]nonadecan-8-ol, (1R,2S,3S,6R,8S,10S,11S,14R,16S)-2,6-dimethyl-19-oxa-17-azapentacyclo(14.2.1.02,14.03,11.06,10)nonadecan-8-ol, RefChem:1050017, DTXCID101324082, (2S,5R,5aS,5bS,7aR,9S,10aS,10bS,12aR)-Octadecahydro-5a,7a-dimethyl-2,5-epoxycyclopenta(5,6)naphth(1,2-d)azepin-9-ol, Samandarin, 1alpha,4alpha-epoxy-3-aza-4a-homo-5beta-androstan-16beta-ol, UNII-IJN7TXF3HK, BRN 0014646, SAMANDARINE [MI], 4-27-00-01819 (Beilstein Handbook Reference), SCHEMBL335725, orb1695320, AKOS040753911, (2S,5R,5aS,5bS,7aR,9S,10aS,10bS,12aR)-5a,7a-dimethyloctadecahydro-2,5-epoxycyclopenta[5,6]naphtho[1,2-d]azepin-9-ol, NS00075530, C19950, Q425064, 1.ALPHA.,4.ALPHA.,5.BETA.,16.BETA.)-1,4-EPOXY-3-AZA-A-HOMOANDROSTAN-16-OL, 3-Aza-A-homoandrostan-16-ol, 1,4-epoxy-, (1-alpha,4-alpha,5-beta,16-beta)-, 2,5-EPOXYCYCLOPENTA(5,6)NAPHTH(1,2-D)AZEPIN-9-OL, OCTADECAHYDRO-5A,7A-DIMETHYL-, (2S,5R,5AS,5BS,7AR,9S,10AS,10BS,12AR)-, 2,5-EPOXYCYCLOPENTA(5,6)NAPHTH(1,2-D)AZEPIN-9-OL, OCTADECAHYDRO-5A,7A-DIMETHYL-, (2S-(2.ALPHA.,5.ALPHA.,5A.BETA.,5B.ALPHA.,7A.BETA.,9.BETA.,10A.ALPHA.,10B.BETA.,12A.BETA.))-
Theoretical properties:
molecular_formula: C19H31NO2
molecular_weight: 305.5 g/mol
exact_mass: 305.235479232 g/mol
formal_charge: 0
hydrogen_bond_donor_count: 2
hydrogen_bond_acceptor_count: 3
rotatable_bond_count: 0
heavy_atom_count: 22
topological_polar_surface_area: 41.5 Å²
isotope_atom_count: 0
covalently_bonded_unit_count: 1
Physical properties:
Descriptions:
pubchem: Samandarine is a steroid alkaloid fundamental parent.
wikipedia: Samandarin or Samandarine is the main steroidal alkaloid secreted by the fire salamander (Salamandra salamandra). The compound is extremely toxic (LD50 = 70 μg/kg in mice). Poisoning can cause convulsions, respiratory paralysis, and eventual death. Samandarin is also believed to be the active ingredient in Salamander brandy, a Slovenian traditional medicinal alcoholic drink with purported hallucinogenic and aphrodisiac effects.
Compound: Ethyl Green cation
SMILES: [N+](=C1C=CC(=C(c2ccc([N+](CC)(C)C)cc2)c3ccc(N(C)C)cc3)C=C1)(C)C
InChIKey: ZRJYQNPSWSGCMS-UHFFFAOYSA-N
Synonyms: Ethyl Green cation, 22244-13-9, 6W089995NT, DTXSID40864542, Benzenaminium, 4-((4-(dimethylamino)phenyl)(4-(dimethyliminio)-2,5-cyclohexadien-1-ylidene)methyl)-N-ethyl-N,N-dimethyl-, RefChem:1085043, DTXCID50813046, NSC3091, UNII-6W089995NT, ethyl green(2+), CHEMBL2009112, SCHEMBL12671027, CHEBI:88289, NCI60_002649, Q27160165, [4-([4-(dimethylamino)phenyl]{4-[ethyl(dimethyl)azaniumyl]phenyl}methylidene)cyclohexa-2,5-dien-1-ylidene](dimethyl)ammonium, [4-([4-(Dimethylamino)phenyl]{4-[ethyldi(methyl)azaniumyl]phenyl}methylidene)cyclohexa-2,5-dien-1-ylidene]di(methyl)ammonium, [4-[(4-dimethylaminophenyl)-(4-dimethyliminiocyclohexa-2,5-dien-1-ylidene)methyl]phenyl]-ethyl-dimethyl-ammonium, [4-[[4-(dimethylamino)phenyl]-(4-dimethylazaniumylidenecyclohexa-2,5-dien-1-ylidene)methyl]phenyl]-ethyl-dimethylazanium, 4-((4-(Dimethyl-.lambda.~5~-azanylidene)-2,5-cyclohexadien-1-ylidene)(4-(ethyl(dimethyl)-.lambda.~5~-azanyl)phenyl)methyl)-N,N-dimethylaniline, Ammonium, [.alpha.-[p-(dimethylamino)phenyl]-.alpha.-[4-(dimethyliminio)-2,5-cyclohexadien-1-ylidene]-p-tolyl]ethyldimethyl-, bromide, chloride, N-(4-((4-(Dimethyl-.lambda.~5~-azanylidene)-2,5-cyclohexadien-1-ylidene)(4-(ethyl(dimethyl)-.lambda.~5~-azanyl)phenyl)methyl)phenyl)-N,N-dimethylamine
Theoretical properties:
molecular_formula: C27H35N3+2
molecular_weight: 401.6 g/mol
exact_mass: 401.283098129 g/mol
formal_charge: 2
hydrogen_bond_donor_count: 0
hydrogen_bond_acceptor_count: 1
rotatable_bond_count: 5
heavy_atom_count: 30
topological_polar_surface_area: 6.3 Å²
isotope_atom_count: 0
covalently_bonded_unit_count: 1
Physical properties:
Descriptions:
pubchem: Ethyl green(2+) is an iminium ion that forms the cationic portion of the histological dye 'ethyl green'. It is a quaternary ammonium ion and an iminium ion.
chebi: An iminium ion that forms the cationic portion of the histological dye 'ethyl green'.
chembl: Unnamed Compound is a small molecule listed in the ChEMBL database but has not progressed to an approved clinical phase.
wikipedia: Ethyl Green (C.I. 42590; C27H35BrClN3) is a water-soluble triarylmethane dye.
It is derived from crystal violet by adding a N-ethyl group; crystal violet is therefore a possible contaminant. Changing the N-ethyl group to N-methyl yields methyl green. All three dyes are used as histological stains.
SMILES: O=C(O[C@H]1[C@@H](OC)[C@@H]([C@]2(OC2)CC1)[C@]3(O[C@@H]3CC=C(C)C)C)/C=C/C=C/C=C/C=C/C(=O)O
InChIKey: NGGMYCMLYOUNGM-CSDLUJIJSA-N
Theoretical properties:
Physical properties:
Descriptions:
chebi: A meroterpenoid resulting from the formal condensation of the hydroxy group of fumagillol with the carboxylic acid group of (all-<i>E</i>)-deca-2,4,6,8-tetraenedioic acid. Originally isolated from the fungus <em>Aspergillus fumigatus</em>, it is used for the control of <em>Nosema</em> infection in honey bees.
chembl: FUMAGILLIN is a small molecule listed in the ChEMBL database and has reached clinical trial phase 2.0.
Compound: 2,2,6,6-Tetramethylpiperidine
SMILES: N1C(CCCC1(C)C)(C)C
InChIKey: RKMGAJGJIURJSJ-UHFFFAOYSA-N
Synonyms: 2,2,6,6-Tetramethylpiperidine, 768-66-1, Norpempidine, PIPERIDINE, 2,2,6,6-TETRAMETHYL-, 2,2,6,6-TETRAMETHYL PIPERIDINE, MFCD00005985, HTMP, 2,2,6,6-tetramethyl-piperidine, 44N9S1YCFM, NSC-102838, 2,2,6,6-Tetramethylpeperidine, EINECS 212-199-3, UNII-44N9S1YCFM, NSC 102838, 2,2,6,6 Tetramethyl piperidine, NSC102838, SCHEMBL15100, 2,6,6-Tetramethylpiperidine, SCHEMBL146951, SCHEMBL210605, SCHEMBL287397, SCHEMBL918215, 2,2,6,6-teramethylpiperidine, 2,2,6,6-tetramethylpiperdine, 2,2,6,6-tetramethylpiperidin, SCHEMBL6674755, SCHEMBL7685912, SCHEMBL8303206, 2,2,6,6-tetramethylpiperadine, CHEMBL2448812, DTXSID0061113, 2,2,6,6,-tetramethylpiperidine, 2,2,6,6-tetra-methylpiperidine, TNV 622, 2,2,6,6-tetramethyl- piperidine, STR02997, AKOS000121148, WLN: T6MTJ B1 B1 F1 F1, AC-2518, CCG-356436, FT00342, PS-4719, SB41083, 2,2,6,6-Tetramethylpiperidine, >=99%, DB-013944, NS00022771, ST50823748, EN300-27264, P16518, F013713, Q4596748, F0001-1961, 2,2,6,6-Tetramethylpiperidine; NSC 102838; Norpempidine; TEMP;, InChI=1/C9H19N/c1-8(2)6-5-7-9(3,4)10-8/h10H,5-7H2,1-4H
Theoretical properties:
molecular_formula: C9H19N
molecular_weight: 141.25 g/mol
exact_mass: 141.151749610 g/mol
formal_charge: 0
hydrogen_bond_donor_count: 1
hydrogen_bond_acceptor_count: 1
rotatable_bond_count: 0
heavy_atom_count: 10
topological_polar_surface_area: 12 Å²
isotope_atom_count: 0
covalently_bonded_unit_count: 1
Physical properties:
vapor_pressure: 0.98 [mmHg]
Descriptions:
chembl: Unnamed Compound is a small molecule listed in the ChEMBL database but has not progressed to an approved clinical phase.
wikipedia: (2,2,6,6-Tetramethylpiperidin-1-yl)oxyl or (2,2,6,6-tetramethylpiperidin-1-yl)oxidanyl, commonly known as TEMPO, is a chemical compound with the formula (CH2)3(CMe2)2NO. This heterocyclic compound is a red-orange, sublimable solid.  As a stable aminoxyl radical, it has applications in chemistry and biochemistry. TEMPO is used as a radical marker, as a structural probe for biological systems in conjunction with electron spin resonance spectroscopy, as a reagent in organic synthesis, and as a mediator in controlled radical polymerization.
Compound: Bacarate
SMILES: O1C(c2ccccc2)C(N(C)CC1)C
InChIKey: MFOCDFTXLCYLKU-UHFFFAOYSA-N
Synonyms: Bacarate, Bontril, 21784-30-5, Adphen (base), hyrex, Dyrexan, Wehless, 3-Phenyl-2-methylmorpholine, NSC 169187, Morpholine, 3,4-dimethyl-2-phenyl-, CIS-3,4-DIMETHYL-2-PHENYLMORPHOLINE, SCHEMBL49481, MFOCDFTXLCYLKU-UHFFFAOYSA-N, DTXSID701377815, NSC169187, (+)-2-Phenyl-3,4-dimethylmorpholin, AKOS006239792, Morpholine,4-dimethyl-2-phenyl-, (+)-, (2S-trans)-3,4-Dimethyl-2-phenylmorpholine, 3,4-Dimethyl-2-phenylmorpholine-, (+)- #, Morpholine,4-dimethyl-2-phenyl-, (2S-trans)-, Q1649219
Theoretical properties:
molecular_formula: C12H17NO
molecular_weight: 191.27 g/mol
exact_mass: 191.131014166 g/mol
formal_charge: 0
hydrogen_bond_donor_count: 0
hydrogen_bond_acceptor_count: 2
rotatable_bond_count: 1
heavy_atom_count: 14
topological_polar_surface_area: 12.5 Å²
isotope_atom_count: 0
covalently_bonded_unit_count: 1
Physical properties:
melting_point: 134.5 °C
solubility: 2.43e+00 g/L
Descriptions:
wikipedia: Phendimetrazine, sold under the brand name Bontril among others, is a stimulant medication of the morpholine chemical class used as an appetite suppressant.