O5-ethyl O3-methyl 6-methyl-1-(methylamino)-3-(4-nitrophenyl)-1-[4-[2-oxidanyl-3-(propan-2-ylamino)propoxy]phenyl]-2-(trifluoromethyl)-2,4-dihydropyridin-1-ium-3,5-dicarboxylate

Systemtic Name: O5-ethyl O3-methyl 6-methyl-1-(methylamino)-3-(4-nitrophenyl)-1-[4-[2-oxidanyl-3-(propan-2-ylamino)propoxy]phenyl]-2-(trifluoromethyl)-2,4-dihydropyridin-1-ium-3,5-dicarboxylate Openeye Name: O5-ethyl O3-methyl 1-[4-[2-hydroxy-3-(isopropylamino)propoxy]phenyl]-6-methyl-1-(methylamino)-3-(4-nitrophenyl)-2-(trifluoromethyl)-2,4-dihydropyridin-1-ium-3,5-dicarboxylate CAS Name: 1-[4-[2-hydroxy-3-(propan-2-ylamino)propoxy]phenyl]-6-methyl-1-(methylamino)-3-(4-nitrophenyl)-2-(trifluoromethyl)-2,4-dihydropyridin-1-ium-3,5-dicarboxylic acid O5-ethyl ester O3-methyl ester IUPAC Name: 5-O-ethyl 3-O-methyl 1-[4-[2-hydroxy-3-(propan-2-ylamino)propoxy]phenyl]-6-methyl-1-(methylamino)-3-(4-nitrophenyl)-2-(trifluoromethyl)-2,4-dihydropyridin-1-ium-3,5-dicarboxylate Traditional Name: 1-[4-[2-hydroxy-3-(isopropylamino)propoxy]phenyl]-6-methyl-1-(methylamino)-3-(4-nitrophenyl)-2-(trifluoromethyl)-2,4-dihydropyridin-1-ium-3,5-dicarboxylic acid O5-ethyl ester O3-methyl ester Formula: C31H40F3N4O8+ MolecularWeight: 653.66651

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Descriptors Computed from Structure

Canonical SMILES:

CCOC(=O)C1=C([N+](C(C(C1)(C2=CC=C(C=C2)[N+](=O)[O-])C(=O)OC)C(F)(F)F)(C3=CC=C(C=C3)OCC(CNC(C)C)O)NC)C

Isomeric SMILES

CCOC(=O)C1=C([N+](C(C(C1)(C2=CC=C(C=C2)[N+](=O)[O-])C(=O)OC)C(F)(F)F)(C3=CC=C(C=C3)OCC(CNC(C)C)O)NC)C

InChI

InChI=1S/C31H40F3N4O8/c1-7-45-27(40)26-16-30(29(41)44-6,21-8-10-22(11-9-21)37(42)43)28(31(32,33)34)38(35-5,20(26)4)23-12-14-25(15-13-23)46-18-24(39)17-36-19(2)3/h8-15,19,24,28,35-36,39H,7,16-18H2,1-6H3/q+1