Molecule ID: 138388112

IUPAC Name: 2-amino-3-methyl-5-[[4-(4-sulfonatoanilino)phenyl]-[4-(4-sulfonatophenyl)azaniumylidenecyclohexa-2,5-dien-1-ylidene]methyl]benzenesulfonate

Description: The molecule is an arenesulfonate oxoanion that is a dianion resulting from the removal of a proton from all three sulfonic acid groups of NSC 56820 and the protonation of its imino nitrogen. The disodium salt is the biological stain C.I. Acid Blue 22, also known as water blue. It is a conjugate base of a NSC 56820.

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-1][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-1][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)/p-2

Molecular Properties:
- Polar Surface Area: 249.0 Ų
- LogP: 4.2