Molecule ID: 414251

IUPAC Name: 2-amino-3-methyl-5-[[4-(4-sulfoanilino)phenyl]-[4-(4-sulfophenyl)iminocyclohexa-2,5-dien-1-ylidene]methyl]benzenesulfonic acid

Description: The molecule is an amino sulfonic acid that is 4-[(4-methylenecyclohexa-2,5-dien-1-ylidene)amino]benzenesulfonic acid in which the hydrogens of the methylene group are replaced by 4-amino-3-methyl-5-sulfophenyl and 4-[(4-sulfophenyl)amino]phenyl groups. The disodium salt is the biological stain C.I. Acid Blue 22, also known as water blue. It is an organosulfonic acid, a ketimine and an amino sulfonic acid. It is a conjugate acid of a NSC 56820(2-).

SMILES: Cc1cc(C(=C2C=CC(=Nc3ccc(S(=O)(=O)O)cc3)C=C2)c2ccc(Nc3ccc(S(=O)(=O)O)cc3)cc2)cc(S(=O)(=O)O)c1N

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

InChI: InChI=1S/C32H27N3O9S3/c1-20-18-23(19-30(32(20)33)47(42,43)44)31(21-2-6-24(7-3-21)34-26-10-14-28(15-11-26)45(36,37)38)22-4-8-25(9-5-22)35-27-12-16-29(17-13-27)46(39,40)41/h2-19,34H,33H2,1H3,(H,36,37,38)(H,39,40,41)(H,42,43,44)

Molecular Properties:
- Polar Surface Area: 239.0 Ų
- LogP: 4.4