Molecule ID: 136661769

IUPAC Name: 4-hydroxy-7-[[5-hydroxy-7-sulfo-6-[(6-sulfonaphthalen-2-yl)diazenyl]naphthalen-2-yl]carbamoylamino]-3-[(3-methoxyphenyl)diazenyl]naphthalene-2-sulfonic acid

Description: The molecule is a naphthalenesulfonic acid that is the free acid form of the dye benzo scarlet 4BNS. The trisodium salt is a direct cotton dye that is also capable of hydrogen bonding to amyloid and giving a dark enough red colour to be useful in diagnostic histology. It is a naphthalenesulfonic acid, a member of naphthols, a bis(azo) compound, a member of azobenzenes, a member of ureas and an aromatic ether. It is a conjugate acid of a benzo scarlet 4BNS(3-).

SMILES: COc1cccc(N=Nc2c(S(=O)(=O)O)cc3cc(NC(=O)Nc4ccc5c(O)c(N=Nc6ccc7cc(S(=O)(=O)O)ccc7c6)c(S(=O)(=O)O)cc5c4)ccc3c2O)c1

SELFIES: [C][O][C][=C][C][=C][C][Branch2][#Branch1][P][N][=N][C][=C][Branch1][=Branch2][S][=Branch1][C][=O][=Branch1][C][=O][O][C][=C][C][=C][Branch2][Branch1][P][N][C][=Branch1][C][=O][N][C][=C][C][=C][C][Branch1][C][O][=C][Branch2][Ring1][O][N][=N][C][=C][C][=C][C][=C][Branch1][=Branch2][S][=Branch1][C][=O][=Branch1][C][=O][O][C][=C][C][Ring1][#Branch2][=C][Ring1][=C][C][Branch1][=Branch2][S][=Branch1][C][=O][=Branch1][C][=O][O][=C][C][Ring2][Ring1][O][=C][Ring2][Ring1][#C][C][=C][C][Ring2][Ring2][=Branch2][=C][Ring2][Ring2][P][O][=C][Ring2][Branch1][#Branch2]

InChI: InChI=1S/C38H28N6O13S3/c1-57-28-4-2-3-26(19-28)41-43-34-32(59(51,52)53)17-22-14-24(8-11-30(22)36(34)45)39-38(47)40-25-9-12-31-23(15-25)18-33(60(54,55)56)35(37(31)46)44-42-27-7-5-21-16-29(58(48,49)50)10-6-20(21)13-27/h2-19,45-46H,1H3,(H2,39,40,47)(H,48,49,50)(H,51,52,53)(H,54,55,56)

Molecular Properties:
- Polar Surface Area: 329.0 Ų
- LogP: 5.3