3,5-dimethyl-4-[2-phosphonooxy-10-(4-sulfobutyl)acridin-10-ium-9-yl]carbonyloxy-benzoic acid

Systemtic Name: 3,5-dimethyl-4-[2-phosphonooxy-10-(4-sulfobutyl)acridin-10-ium-9-yl]carbonyloxy-benzoic acid Openeye Name: 3,5-dimethyl-4-[2-phosphonooxy-10-(4-sulfobutyl)acridin-10-ium-9-carbonyl]oxy-benzoic acid CAS Name: 3,5-dimethyl-4-[oxo-[2-phosphonooxy-10-(4-sulfobutyl)-9-acridin-10-iumyl]methoxy]benzoic acid IUPAC Name: 3,5-dimethyl-4-[2-phosphonooxy-10-(4-sulfobutyl)acridin-10-ium-9-carbonyl]oxybenzoic acid Traditional Name: 3,5-dimethyl-4-[2-phosphonooxy-10-(4-sulfobutyl)acridin-10-ium-9-carbonyl]oxy-benzoic acid Formula: C27H27NO11PS+ MolecularWeight: 604.542141

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Descriptors Computed from Structure

Canonical SMILES:

CC1=CC(=CC(=C1OC(=O)C2=C3C=C(C=CC3=[N+](C4=CC=CC=C42)CCCCS(=O)(=O)O)OP(=O)(O)O)C)C(=O)O

Isomeric SMILES

CC1=CC(=CC(=C1OC(=O)C2=C3C=C(C=CC3=[N+](C4=CC=CC=C42)CCCCS(=O)(=O)O)OP(=O)(O)O)C)C(=O)O

InChI

InChI=1S/C27H26NO11PS/c1-16-13-18(26(29)30)14-17(2)25(16)38-27(31)24-20-7-3-4-8-22(20)28(11-5-6-12-41(35,36)37)23-10-9-19(15-21(23)24)39-40(32,33)34/h3-4,7-10,13-15H,5-6,11-12H2,1-2H3,(H3-,29,30,32,33,34,35,36,37)/p+1