Molecule ID: 9875677

IUPAC Name: disodium;4-[4-[bis[4-(4-sulfonatoanilino)phenyl]methyl]anilino]benzenesulfonate

Description: The molecule is an organic sodium salt that is the trisodium salt of 4,4'-{({4-[(4-sulfophenyl)imino]cyclohexa-2,5-dien-1-ylidene}methylene)bis[(4,1-phenylene)azanediyl]}di(benzene-1-sulfonic acid). A histological dye that can be used either on its own or part of a mixture (aniline blue WS) for staining collagen in Masson's trichrome and Mallory's method for connective tissue. It has a role as a histological dye and a fluorochrome. It contains a methyl blue(2-).

SMILES: O=S(=O)([O-])c1ccc(Nc2ccc(C(=C3C=C[C+](Nc4ccc(S(=O)(=O)[O-])cc4)C=C3)c3ccc(Nc4ccc(S(=O)(=O)[O-])cc4)cc3)cc2)cc1.[Na+].[Na+]

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

InChI: InChI=1S/C37H29N3O9S3.2Na/c41-50(42,43)34-19-13-31(14-20-34)38-28-7-1-25(2-8-28)37(26-3-9-29(10-4-26)39-32-15-21-35(22-16-32)51(44,45)46)27-5-11-30(12-6-27)40-33-17-23-36(24-18-33)52(47,48)49;;/h1-24,38-40H,(H2-,41,42,43,44,45,46,47,48,49);;/q;2*+1/p-2

Molecular Properties:
- Polar Surface Area: 233.0 Ų
- LogP: nan