Molecule ID: 6099365

IUPAC Name: disodium;4-[(7-phenyl-3-sulfonatobenzo[a]phenazin-7-ium-5-yl)amino]benzene-1,3-disulfonate

Description: The molecule is an organic sodium salt that is the disodium salt of 4-[(7-phenyl-3-sulfobenzo[a]phenazin-7-ium-5-yl)amino]benzene-1,3-disulfonic acid. It has a role as a histological dye. It contains an azocarmine B(2-).

SMILES: O=S(=O)([O-])c1ccc(Nc2cc3c(nc4ccccc4[n+]3-c3ccccc3)c3ccc(S(=O)(=O)[O-])cc23)c(S(=O)(=O)[O-])c1.[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][Ring1][Branch1][N][=C][C][=C][C][=C][C][Ring1][=Branch1][=N+1][Ring1][#Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=C][C][=C][Branch1][=Branch2][S][=Branch1][C][=O][=Branch1][C][=O][O-1][C][=C][Ring2][Ring1][N][Ring1][#Branch2][C][Branch1][=Branch2][S][=Branch1][C][=O][=Branch1][C][=O][O-1][=C][Ring2][Ring2][#Branch1].[Na+1].[Na+1]

InChI: InChI=1S/C28H19N3O9S3.2Na/c32-41(33,34)18-10-12-20-21(14-18)24(29-23-13-11-19(42(35,36)37)15-27(23)43(38,39)40)16-26-28(20)30-22-8-4-5-9-25(22)31(26)17-6-2-1-3-7-17;;/h1-16H,(H3,32,33,34,35,36,37,38,39,40);;/q;2*+1/p-2

Molecular Properties:
- Polar Surface Area: 226.0 Ų
- LogP: nan