3-[(10-methylacridin-10-ium-9-yl)carbonyl-[4-(4-oxidanyl-4-oxidanylidene-butyl)phenyl]sulfonyl-amino]propane-1-sulfonate

Systemtic Name: 3-[(10-methylacridin-10-ium-9-yl)carbonyl-[4-(4-oxidanyl-4-oxidanylidene-butyl)phenyl]sulfonyl-amino]propane-1-sulfonate Openeye Name: 3-[[4-(4-hydroxy-4-oxo-butyl)phenyl]sulfonyl-(10-methylacridin-10-ium-9-carbonyl)amino]propane-1-sulfonate CAS Name: 3-[[4-(4-hydroxy-4-oxobutyl)phenyl]sulfonyl-[(10-methyl-9-acridin-10-iumyl)-oxomethyl]amino]-1-propanesulfonate IUPAC Name: 3-[[4-(4-hydroxy-4-oxobutyl)phenyl]sulfonyl-(10-methylacridin-10-ium-9-carbonyl)amino]propane-1-sulfonate Traditional Name: 3-[[4-(4-hydroxy-4-keto-butyl)phenyl]sulfonyl-(10-methylacridin-10-ium-9-carbonyl)amino]propane-1-sulfonate Formula: C28H28N2O8S2 MolecularWeight: 584.66052

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Descriptors Computed from Structure

Canonical SMILES:

C[N+]1=C2C=CC=CC2=C(C3=CC=CC=C31)C(=O)N(CCCS(=O)(=O)[O-])S(=O)(=O)C4=CC=C(C=C4)CCCC(=O)O

Isomeric SMILES

C[N+]1=C2C=CC=CC2=C(C3=CC=CC=C31)C(=O)N(CCCS(=O)(=O)[O-])S(=O)(=O)C4=CC=C(C=C4)CCCC(=O)O

InChI

InChI=1S/C28H28N2O8S2/c1-29-24-11-4-2-9-22(24)27(23-10-3-5-12-25(23)29)28(33)30(18-7-19-39(34,35)36)40(37,38)21-16-14-20(15-17-21)8-6-13-26(31)32/h2-5,9-12,14-17H,6-8,13,18-19H2,1H3,(H-,31,32,34,35,36)