Molecule ID: 56927700

IUPAC Name: 5-[[4-[13-[4-[[3-carboxylato-4-(2,7-dichloro-3-oxido-6-oxoxanthen-9-yl)benzoyl]amino]-2,5-dimethoxyphenyl]-1,4,10-trioxa-7,13-diazacyclopentadec-7-yl]-2,5-dimethoxyphenyl]carbamoyl]-2-(2,7-dichloro-3-oxido-6-oxoxanthen-9-yl)benzoate;tetramethylazanium

Description: The molecule is a quaternary ammonium salt that is the tetrakis(N,N,N-trimethylmethammonium) salt of 5-({[4-(13-{4-[({3-carboxy-4-[(2,7-dichloro-6-hydroxy-3-oxo-3H-xanthen-9-yl)methyl]phenyl}carbonyl)amino]-2,5-bis(methyloxy)phenyl}-1,4,10-trioxa-7,13-diazacyclopentadecan-7-yl)-2-hydroxy-5-(methyloxy)phenyl]amino}carbonyl)-2-(2,7-dichloro-6-hydroxy-3-oxo-3H-xanthen-9-yl)benzoic acid. It has a role as a fluorochrome.

SMILES: COc1cc(N2CCOCCOCCN(c3cc(OC)c(N=C([O-])c4ccc(-c5c6cc(Cl)c(=O)cc-6oc6cc([O-])c(Cl)cc56)c(C(=O)O)c4)cc3OC)CCOCC2)c(OC)cc1N=C([O-])c1ccc(-c2c3cc(Cl)c(=O)cc-3oc3cc([O-])c(Cl)cc23)c(C(=O)O)c1.C[N+](C)(C)C.C[N+](C)(C)C.C[N+](C)(C)C.C[N+](C)(C)C

SELFIES: [C][O][C][=C][C][Branch2][#Branch1][P][N][C][C][O][C][C][O][C][C][N][Branch2][=Branch1][N][C][=C][C][Branch1][Ring1][O][C][=C][Branch2][Branch1][#Branch2][N][=C][Branch1][C][O-1][C][=C][C][=C][Branch2][Ring2][C][C][=C][C][=C][Branch1][C][Cl][C][=Branch1][C][=O][C][=C][Ring1][Branch2][O][C][=C][C][Branch1][C][O-1][=C][Branch1][C][Cl][C][=C][Ring2][Ring1][C][Ring1][Branch2][C][Branch1][=Branch1][C][=Branch1][C][=O][O][=C][Ring2][Ring1][O][C][=C][Ring2][Ring2][=Branch1][O][C][C][C][O][C][C][Ring2][Branch1][#Branch1][=C][Branch1][Ring1][O][C][C][=C][Ring2][Branch1][#C][N][=C][Branch1][C][O-1][C][=C][C][=C][Branch2][Ring2][C][C][=C][C][=C][Branch1][C][Cl][C][=Branch1][C][=O][C][=C][Ring1][Branch2][O][C][=C][C][Branch1][C][O-1][=C][Branch1][C][Cl][C][=C][Ring2][Ring1][C][Ring1][Branch2][C][Branch1][=Branch1][C][=Branch1][C][=O][O][=C][Ring2][Ring1][O].[C][N+1][Branch1][C][C][Branch1][C][C][C].[C][N+1][Branch1][C][C][Branch1][C][C][C].[C][N+1][Branch1][C][C][Branch1][C][C][C].[C][N+1][Branch1][C][C][Branch1][C][C][C]

InChI: InChI=1S/C68H56Cl4N4O19.4C4H12N/c1-87-59-27-49(61(89-3)25-47(59)73-65(81)33-5-7-35(37(19-33)67(83)84)63-39-21-43(69)51(77)29-55(39)94-56-30-52(78)44(70)22-40(56)63)75-9-13-91-14-10-76(12-16-93-18-17-92-15-11-75)50-28-60(88-2)48(26-62(50)90-4)74-66(82)34-6-8-36(38(20-34)68(85)86)64-41-23-45(71)53(79)31-57(41)95-58-32-54(80)46(72)24-42(58)64;4*1-5(2,3)4/h5-8,19-32,77,79H,9-18H2,1-4H3,(H,73,81)(H,74,82)(H,83,84)(H,85,86);4*1-4H3/q;4*+1/p-4

Molecular Properties:
- Polar Surface Area: 308.0 Ų
- LogP: nan