Molecule ID: 56927956

IUPAC Name: 1-amino-4-[3-[[4-chloro-6-(3-sulfonatoanilino)-1,3,5-triazin-2-yl]amino]-4-sulfonatoanilino]-9,10-dihydroxy-9,10-dihydroanthracene-2-sulfonate

Description: The molecule is the organosulfonate oxoanion that is the trianion of Reactive Blue 5 quinol form, obtained by loss of a proton from each of the sulfo groups; major species at pH 7.3. It is a conjugate base of a Reactive Blue 5 quinol form.

SMILES: Nc1c(S(=O)(=O)[O-])cc(Nc2ccc(S(=O)(=O)[O-])c(N=c3[nH]c(Cl)nc(=Nc4cccc(S(=O)(=O)[O-])c4)[nH]3)c2)c2c1C(O)c1ccccc1C2O

SELFIES: [N][C][=C][Branch1][=Branch2][S][=Branch1][C][=O][=Branch1][C][=O][O-1][C][=C][Branch2][Branch1][O][N][C][=C][C][=C][Branch1][=Branch2][S][=Branch1][C][=O][=Branch1][C][=O][O-1][C][Branch2][Ring2][Ring2][N][=C][NH1][C][Branch1][C][Cl][=N][C][=Branch2][Ring1][Ring2][=N][C][=C][C][=C][C][Branch1][=Branch2][S][=Branch1][C][=O][=Branch1][C][=O][O-1][=C][Ring1][#Branch2][NH1][Ring2][Ring1][C][=C][Ring2][Ring1][=N][C][=C][Ring2][Ring2][Branch2][C][Branch1][C][O][C][=C][C][=C][C][=C][Ring1][=Branch1][C][Ring1][O][O]

InChI: InChI=1S/C29H24ClN7O11S3/c30-27-35-28(33-13-4-3-5-15(10-13)49(40,41)42)37-29(36-27)34-18-11-14(8-9-20(18)50(43,44)45)32-19-12-21(51(46,47)48)24(31)23-22(19)25(38)16-6-1-2-7-17(16)26(23)39/h1-12,25-26,32,38-39H,31H2,(H,40,41,42)(H,43,44,45)(H,46,47,48)(H2,33,34,35,36,37)/p-3

Molecular Properties:
- Polar Surface Area: 338.0 Ų
- LogP: 2.3