bis[(4-nitrophenyl)methyl] 4-ethanoylsulfanyl-4-pyrrolidin-1-yl-piperidin-1-ium-1,1-dicarboxylate

Systemtic Name: bis[(4-nitrophenyl)methyl] 4-ethanoylsulfanyl-4-pyrrolidin-1-yl-piperidin-1-ium-1,1-dicarboxylate Openeye Name: bis[(4-nitrophenyl)methyl] 4-acetylsulfanyl-4-pyrrolidin-1-yl-piperidin-1-ium-1,1-dicarboxylate CAS Name: 4-(acetylthio)-4-(1-pyrrolidinyl)piperidin-1-ium-1,1-dicarboxylic acid bis[(4-nitrophenyl)methyl] ester IUPAC Name: bis[(4-nitrophenyl)methyl] 4-acetylsulfanyl-4-pyrrolidin-1-ylpiperidin-1-ium-1,1-dicarboxylate Traditional Name: 4-(acetylthio)-4-pyrrolidino-piperidin-1-ium-1,1-dicarboxylic acid bis(4-nitrobenzyl) ester Formula: C27H31N4O9S+ MolecularWeight: 587.62144

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Descriptors Computed from Structure

Canonical SMILES:

CC(=O)SC1(CC[N+](CC1)(C(=O)OCC2=CC=C(C=C2)[N+](=O)[O-])C(=O)OCC3=CC=C(C=C3)[N+](=O)[O-])N4CCCC4

Isomeric SMILES

CC(=O)SC1(CC[N+](CC1)(C(=O)OCC2=CC=C(C=C2)[N+](=O)[O-])C(=O)OCC3=CC=C(C=C3)[N+](=O)[O-])N4CCCC4

InChI

InChI=1S/C27H31N4O9S/c1-20(32)41-27(28-14-2-3-15-28)12-16-31(17-13-27,25(33)39-18-21-4-8-23(9-5-21)29(35)36)26(34)40-19-22-6-10-24(11-7-22)30(37)38/h4-11H,2-3,12-19H2,1H3/q+1