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

Systemtic Name: (2,6-dimethyl-4-phenylmethoxycarbonyl-phenyl) 10-methyl-2-oxidanyl-acridin-10-ium-9-carboxylate; tris(fluoranyl)methanesulfonate Openeye Name: (4-benzyloxycarbonyl-2,6-dimethyl-phenyl) 2-hydroxy-10-methyl-acridin-10-ium-9-carboxylate; trifluoromethanesulfonate CAS Name: 2-hydroxy-10-methyl-9-acridin-10-iumcarboxylic acid (2,6-dimethyl-4-phenylmethoxycarbonylphenyl) ester; trifluoromethanesulfonate IUPAC Name: (2,6-dimethyl-4-phenylmethoxycarbonylphenyl) 2-hydroxy-10-methylacridin-10-ium-9-carboxylate; trifluoromethanesulfonate Traditional Name: 2-hydroxy-10-methyl-acridin-10-ium-9-carboxylic acid (4-carbobenzoxy-2,6-dimethyl-phenyl) ester triflate Formula: C32H26F3NO8S MolecularWeight: 641.61095

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

Isomeric SMILES

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

InChI

InChI=1S/C31H25NO5.CHF3O3S/c1-19-15-22(30(34)36-18-21-9-5-4-6-10-21)16-20(2)29(19)37-31(35)28-24-11-7-8-12-26(24)32(3)27-14-13-23(33)17-25(27)28;2-1(3,4)8(5,6)7/h4-17H,18H2,1-3H3;(H,5,6,7)