bis[(4-nitrophenyl)methyl] 3-ethanoylsulfanyl-4-[1-(hydroxymethyl)pyrrolidin-2-yl]pyrrolidin-1-ium-1,1-dicarboxylate

Systemtic Name: bis[(4-nitrophenyl)methyl] 3-ethanoylsulfanyl-4-[1-(hydroxymethyl)pyrrolidin-2-yl]pyrrolidin-1-ium-1,1-dicarboxylate Openeye Name: bis[(4-nitrophenyl)methyl] 3-acetylsulfanyl-4-[1-(hydroxymethyl)pyrrolidin-2-yl]pyrrolidin-1-ium-1,1-dicarboxylate CAS Name: 3-(acetylthio)-4-[1-(hydroxymethyl)-2-pyrrolidinyl]pyrrolidin-1-ium-1,1-dicarboxylic acid bis[(4-nitrophenyl)methyl] ester IUPAC Name: bis[(4-nitrophenyl)methyl] 3-acetylsulfanyl-4-[1-(hydroxymethyl)pyrrolidin-2-yl]pyrrolidin-1-ium-1,1-dicarboxylate Traditional Name: 3-(acetylthio)-4-(1-methylolpyrrolidin-2-yl)pyrrolidin-1-ium-1,1-dicarboxylic acid bis(4-nitrobenzyl) ester Formula: C27H31N4O10S+ MolecularWeight: 603.62084

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Descriptors Computed from Structure

Canonical SMILES:

CC(=O)SC1C[N+](CC1C2CCCN2CO)(C(=O)OCC3=CC=C(C=C3)[N+](=O)[O-])C(=O)OCC4=CC=C(C=C4)[N+](=O)[O-]

Isomeric SMILES

CC(=O)SC1C[N+](CC1C2CCCN2CO)(C(=O)OCC3=CC=C(C=C3)[N+](=O)[O-])C(=O)OCC4=CC=C(C=C4)[N+](=O)[O-]

InChI

InChI=1S/C27H31N4O10S/c1-18(33)42-25-14-31(13-23(25)24-3-2-12-28(24)17-32,26(34)40-15-19-4-8-21(9-5-19)29(36)37)27(35)41-16-20-6-10-22(11-7-20)30(38)39/h4-11,23-25,32H,2-3,12-17H2,1H3/q+1