ethyl 4-[4-[3-(2,2-dimethylpropoxysulfonyl)propyl-(10-methylacridin-10-ium-9-yl)carbonyl-sulfamoyl]phenyl]butanoate; tris(fluoranyl)methanesulfonate

Systemtic Name: ethyl 4-[4-[3-(2,2-dimethylpropoxysulfonyl)propyl-(10-methylacridin-10-ium-9-yl)carbonyl-sulfamoyl]phenyl]butanoate; tris(fluoranyl)methanesulfonate Openeye Name: ethyl 4-[4-[3-(2,2-dimethylpropoxysulfonyl)propyl-(10-methylacridin-10-ium-9-carbonyl)sulfamoyl]phenyl]butanoate; trifluoromethanesulfonate CAS Name: 4-[4-[3-(2,2-dimethylpropoxysulfonyl)propyl-[(10-methyl-9-acridin-10-iumyl)-oxomethyl]sulfamoyl]phenyl]butanoic acid ethyl ester; trifluoromethanesulfonate IUPAC Name: ethyl 4-[4-[3-(2,2-dimethylpropoxysulfonyl)propyl-(10-methylacridin-10-ium-9-carbonyl)sulfamoyl]phenyl]butanoate; trifluoromethanesulfonate Traditional Name: 4-[4-[(10-methylacridin-10-ium-9-carbonyl)-(3-neopentyloxysulfonylpropyl)sulfamoyl]phenyl]butyric acid ethyl ester triflate Formula: C36H43F3N2O11S3 MolecularWeight: 832.92363

Click to see the large picture

Descriptors Computed from Structure

Canonical SMILES:

CCOC(=O)CCCC1=CC=C(C=C1)S(=O)(=O)N(CCCS(=O)(=O)OCC(C)(C)C)C(=O)C2=C3C=CC=CC3=[N+](C4=CC=CC=C42)C.C(F)(F)(F)S(=O)(=O)[O-]

Isomeric SMILES

CCOC(=O)CCCC1=CC=C(C=C1)S(=O)(=O)N(CCCS(=O)(=O)OCC(C)(C)C)C(=O)C2=C3C=CC=CC3=[N+](C4=CC=CC=C42)C.C(F)(F)(F)S(=O)(=O)[O-]

InChI

InChI=1S/C35H43N2O8S2.CHF3O3S/c1-6-44-32(38)18-11-13-26-19-21-27(22-20-26)47(42,43)37(23-12-24-46(40,41)45-25-35(2,3)4)34(39)33-28-14-7-9-16-30(28)36(5)31-17-10-8-15-29(31)33;2-1(3,4)8(5,6)7/h7-10,14-17,19-22H,6,11-13,18,23-25H2,1-5H3;(H,5,6,7)/q+1;/p-1