Molecule ID: 135422372

IUPAC Name: 4-amino-5-hydroxy-3-[(4-nitrophenyl)diazenyl]-6-[(4-sulfonatophenyl)diazenyl]naphthalene-2,7-disulfonate

Description: The molecule is an organosulfonate oxoanion obtained by deprotonation of the sulfonic acid groups of naphthalene blue black CS (acid form). It is a conjugate base of a naphthalene blue black CS (acid form).

SMILES: Nc1c(N=Nc2ccc([N+](=O)[O-])cc2)c(S(=O)(=O)[O-])cc2cc(S(=O)(=O)O)c(N=Nc3ccc(S(=O)(=O)[O-])cc3)c([O-])c12

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

InChI: InChI=1S/C22H16N6O12S3/c23-19-18-11(9-16(42(35,36)37)20(19)26-24-12-1-5-14(6-2-12)28(30)31)10-17(43(38,39)40)21(22(18)29)27-25-13-3-7-15(8-4-13)41(32,33)34/h1-10,29H,23H2,(H,32,33,34)(H,35,36,37)(H,38,39,40)/p-3

Molecular Properties:
- Polar Surface Area: 338.0 Ų
- LogP: 2.1