(2,6-dimethyl-4-phenylmethoxycarbonyl-phenyl) 10-methyl-2-phosphonooxy-acridin-10-ium-9-carboxylate; 2,2,2-tris(fluoranyl)ethanoate

Systemtic Name: (2,6-dimethyl-4-phenylmethoxycarbonyl-phenyl) 10-methyl-2-phosphonooxy-acridin-10-ium-9-carboxylate; 2,2,2-tris(fluoranyl)ethanoate Openeye Name: (4-benzyloxycarbonyl-2,6-dimethyl-phenyl) 10-methyl-2-phosphonooxy-acridin-10-ium-9-carboxylate; 2,2,2-trifluoroacetate CAS Name: 10-methyl-2-phosphonooxy-9-acridin-10-iumcarboxylic acid (2,6-dimethyl-4-phenylmethoxycarbonylphenyl) ester; 2,2,2-trifluoroacetate IUPAC Name: (2,6-dimethyl-4-phenylmethoxycarbonylphenyl) 10-methyl-2-phosphonooxyacridin-10-ium-9-carboxylate; 2,2,2-trifluoroacetate Traditional Name: 10-methyl-2-phosphonooxy-acridin-10-ium-9-carboxylic acid (4-carbobenzoxy-2,6-dimethyl-phenyl) ester; 2,2,2-trifluoroacetate Formula: C33H27F3NO10P MolecularWeight: 685.537151

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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)C)OP(=O)(O)O)C)C(=O)OCC5=CC=CC=C5.C(=O)(C(F)(F)F)[O-]

Isomeric SMILES

CC1=CC(=CC(=C1OC(=O)C2=C3C=C(C=CC3=[N+](C4=CC=CC=C42)C)OP(=O)(O)O)C)C(=O)OCC5=CC=CC=C5.C(=O)(C(F)(F)F)[O-]

InChI

InChI=1S/C31H26NO8P.C2HF3O2/c1-19-15-22(30(33)38-18-21-9-5-4-6-10-21)16-20(2)29(19)39-31(34)28-24-11-7-8-12-26(24)32(3)27-14-13-23(17-25(27)28)40-41(35,36)37;3-2(4,5)1(6)7/h4-17H,18H2,1-3H3,(H-,35,36,37);(H,6,7)