[5-chloranyl-6-ethyl-4-[[1-[4-(trifluoromethylsulfonyloxy)phenyl]cyclohexyl]amino]pyrimidin-1-ium-1-yl]methyl benzoate

Systemtic Name: [5-chloranyl-6-ethyl-4-[[1-[4-(trifluoromethylsulfonyloxy)phenyl]cyclohexyl]amino]pyrimidin-1-ium-1-yl]methyl benzoate Openeye Name: [5-chloro-6-ethyl-4-[[1-[4-(trifluoromethylsulfonyloxy)phenyl]cyclohexyl]amino]pyrimidin-1-ium-1-yl]methyl benzoate CAS Name: benzoic acid [5-chloro-6-ethyl-4-[[1-[4-(trifluoromethylsulfonyloxy)phenyl]cyclohexyl]amino]-1-pyrimidin-1-iumyl]methyl ester IUPAC Name: [5-chloro-6-ethyl-4-[[1-[4-(trifluoromethylsulfonyloxy)phenyl]cyclohexyl]amino]pyrimidin-1-ium-1-yl]methyl benzoate Traditional Name: benzoic acid [5-chloro-6-ethyl-4-[[1-(4-triflyloxyphenyl)cyclohexyl]amino]pyrimidin-1-ium-1-yl]methyl ester Formula: C27H28ClF3N3O5S+ MolecularWeight: 599.04153

Click to see the large picture

Descriptors Computed from Structure

Canonical SMILES:

CCC1=[N+](C=NC(=C1Cl)NC2(CCCCC2)C3=CC=C(C=C3)OS(=O)(=O)C(F)(F)F)COC(=O)C4=CC=CC=C4

Isomeric SMILES

CCC1=[N+](C=NC(=C1Cl)NC2(CCCCC2)C3=CC=C(C=C3)OS(=O)(=O)C(F)(F)F)COC(=O)C4=CC=CC=C4

InChI

InChI=1S/C27H27ClF3N3O5S/c1-2-22-23(28)24(32-17-34(22)18-38-25(35)19-9-5-3-6-10-19)33-26(15-7-4-8-16-26)20-11-13-21(14-12-20)39-40(36,37)27(29,30)31/h3,5-6,9-14,17H,2,4,7-8,15-16,18H2,1H3/p+1