Molecule ID: 162861

IUPAC Name: 2-[[4-[(4-amino-3-methylphenyl)-(4-anilinophenyl)methylidene]cyclohexa-2,5-dien-1-ylidene]amino]benzenesulfonic acid

Description: The molecule is an aminobenzenesulfonic acid that is 2-aminobenzenesulfonic acid in which one of the amino hydrogens is replaced by a 4-{(4-amino-3-methylphenyl)[4-(phenylimino)cyclohexa-2,5-dien-1-ylidene]methyl} group. It has a role as a fluorochrome and a histological dye. It is an imine, an aminobenzenesulfonic acid, a substituted aniline and an olefinic compound. It is a conjugate acid of a 2-(4-{(4-amino-3-methylphenyl)[4-(phenylimino)cyclohexa-2,5-dien-1-ylidene]methyl}anilino)benzene-1-sulfonate.

SMILES: Cc1cc(C(=C2C=CC(=Nc3ccccc3S(=O)(=O)O)C=C2)c2ccc(Nc3ccccc3)cc2)ccc1N

SELFIES: [C][C][=C][C][Branch2][Branch1][Ring2][C][=Branch2][Ring1][=N][=C][C][=C][C][=Branch2][Ring1][C][=N][C][=C][C][=C][C][=C][Ring1][=Branch1][S][=Branch1][C][=O][=Branch1][C][=O][O][C][=C][Ring1][P][C][=C][C][=C][Branch1][#Branch2][N][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=C][Ring1][=N][=C][C][=C][Ring2][Ring2][Branch1][N]

InChI: InChI=1S/C32H27N3O3S/c1-22-21-25(15-20-29(22)33)32(23-11-16-27(17-12-23)34-26-7-3-2-4-8-26)24-13-18-28(19-14-24)35-30-9-5-6-10-31(30)39(36,37)38/h2-21,34H,33H2,1H3,(H,36,37,38)

Molecular Properties:
- Polar Surface Area: 113.0 Ų
- LogP: 6.4