4-[1-(5-azanyl-6-oxidanyl-6-oxidanylidene-hexyl)-4-(4-hydroxyphenyl)-6-(4-sulfophenyl)pyridin-1-ium-2-yl]benzenesulfonate

Systemtic Name: 4-[1-(5-azanyl-6-oxidanyl-6-oxidanylidene-hexyl)-4-(4-hydroxyphenyl)-6-(4-sulfophenyl)pyridin-1-ium-2-yl]benzenesulfonate Openeye Name: 4-[1-(5-amino-6-hydroxy-6-oxo-hexyl)-4-(4-hydroxyphenyl)-6-(4-sulfophenyl)pyridin-1-ium-2-yl]benzenesulfonate CAS Name: 4-[1-(5-amino-6-hydroxy-6-oxohexyl)-4-(4-hydroxyphenyl)-6-(4-sulfophenyl)-2-pyridin-1-iumyl]benzenesulfonate IUPAC Name: 4-[1-(5-amino-6-hydroxy-6-oxohexyl)-4-(4-hydroxyphenyl)-6-(4-sulfophenyl)pyridin-1-ium-2-yl]benzenesulfonate Traditional Name: 4-[1-(5-amino-6-hydroxy-6-keto-hexyl)-4-(4-hydroxyphenyl)-6-(4-sulfophenyl)pyridin-1-ium-2-yl]besylate Formula: C29H28N2O9S2 MolecularWeight: 612.67062

Click to see the large picture

Descriptors Computed from Structure

Canonical SMILES:

C1=CC(=CC=C1C2=CC(=[N+](C(=C2)C3=CC=C(C=C3)S(=O)(=O)O)CCCCC(C(=O)O)N)C4=CC=C(C=C4)S(=O)(=O)[O-])O

Isomeric SMILES

C1=CC(=CC=C1C2=CC(=[N+](C(=C2)C3=CC=C(C=C3)S(=O)(=O)O)CCCCC(C(=O)O)N)C4=CC=C(C=C4)S(=O)(=O)[O-])O

InChI

InChI=1S/C29H28N2O9S2/c30-26(29(33)34)3-1-2-16-31-27(20-6-12-24(13-7-20)41(35,36)37)17-22(19-4-10-23(32)11-5-19)18-28(31)21-8-14-25(15-9-21)42(38,39)40/h4-15,17-18,26H,1-3,16,30H2,(H3,33,34,35,36,37,38,39,40)