Molecule ID: 102396

IUPAC Name: trisodium;4-[[4-[(6-anilino-1-hydroxy-3-sulfonatonaphthalen-2-yl)diazenyl]-5-methoxy-2-methylphenyl]diazenyl]-5-hydroxynaphthalene-2,7-disulfonate

Description: The molecule is an organic sodium salt resulting from the formal condensation of Durazol blue 4R (acid form) with three equivalents of sodium hydroxide. It has a role as a fluorochrome and a histological dye. It contains a Durazol blue 4R(3-).

SMILES: COc1cc(N=Nc2cc(S(=O)(=O)[O-])cc3cc(S(=O)(=O)O)cc([O-])c23)c(C)cc1N=Nc1c(S(=O)(=O)O)cc2cc(Nc3ccccc3)ccc2c1[O-].[Na+].[Na+].[Na+]

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

InChI: InChI=1S/C34H27N5O12S3.3Na/c1-18-10-27(37-39-33-31(54(48,49)50)14-19-11-22(8-9-25(19)34(33)41)35-21-6-4-3-5-7-21)30(51-2)17-26(18)36-38-28-15-23(52(42,43)44)12-20-13-24(53(45,46)47)16-29(40)32(20)28;;;/h3-17,35,40-41H,1-2H3,(H,42,43,44)(H,45,46,47)(H,48,49,50);;;/q;3*+1/p-3

Molecular Properties:
- Polar Surface Area: 308.0 Ų
- LogP: nan