Molecule ID: 21065046

IUPAC Name: 5-[[4-anilino-6-[bis(2-hydroxyethyl)amino]-1,3,5-triazin-2-yl]amino]-2-[(E)-2-[4-[[4-anilino-6-[bis(2-hydroxyethyl)amino]-1,3,5-triazin-2-yl]amino]-2-sulfonatophenyl]ethenyl]benzenesulfonate

Description: The molecule is an arenesulfonate arising from deprotonation of the sulfo groups of 4,4'-bis({4-anilino-6-[bis(2-hydroxyethyl)amino]-1,3,5-triazin-2-yl}amino)stilbene-2,2'-disulfonic acid. It is a conjugate base of a 4,4'-bis({4-anilino-6-[bis(2-hydroxyethyl)amino]-1,3,5-triazin-2-yl}amino)stilbene-2,2'-disulfonic acid. It derives from a hydride of a stilbene.

SMILES: O=S(=O)([O-])c1cc(N=c2[nH]c(N(CCO)CCO)nc(=Nc3ccccc3)[nH]2)ccc1/C=C/c1ccc(N=c2[nH]c(N(CCO)CCO)nc(=Nc3ccccc3)[nH]2)cc1S(=O)(=O)[O-]

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

InChI: InChI=1S/C40H44N12O10S2/c53-21-17-51(18-22-54)39-47-35(41-29-7-3-1-4-8-29)45-37(49-39)43-31-15-13-27(33(25-31)63(57,58)59)11-12-28-14-16-32(26-34(28)64(60,61)62)44-38-46-36(42-30-9-5-2-6-10-30)48-40(50-38)52(19-23-55)20-24-56/h1-16,25-26,53-56H,17-24H2,(H,57,58,59)(H,60,61,62)(H2,41,43,45,47,49)(H2,42,44,46,48,50)/p-2/b12-11+

Molecular Properties:
- Polar Surface Area: 344.0 Ų
- LogP: 3.3