4-[9-(4-carboxy-2,6-dimethyl-phenoxy)carbonyl-2-phosphonooxy-acridin-10-ium-10-yl]butane-1-sulfonate

Systemtic Name: 4-[9-(4-carboxy-2,6-dimethyl-phenoxy)carbonyl-2-phosphonooxy-acridin-10-ium-10-yl]butane-1-sulfonate Openeye Name: 4-[9-(4-carboxy-2,6-dimethyl-phenoxy)carbonyl-2-phosphonooxy-acridin-10-ium-10-yl]butane-1-sulfonate CAS Name: 4-[9-[(4-carboxy-2,6-dimethylphenoxy)-oxomethyl]-2-phosphonooxy-10-acridin-10-iumyl]-1-butanesulfonate IUPAC Name: 4-[9-(4-carboxy-2,6-dimethylphenoxy)carbonyl-2-phosphonooxyacridin-10-ium-10-yl]butane-1-sulfonate Traditional Name: 4-[9-(4-carboxy-2,6-dimethyl-phenoxy)carbonyl-2-phosphonooxy-acridin-10-ium-10-yl]butane-1-sulfonate Formula: C27H26NO11PS MolecularWeight: 603.534201

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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)