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

Systemtic Name: bis[(4-nitrophenyl)methyl] 4-ethanoylsulfanyl-3-[1-(hydroxymethyl)pyrrolidin-2-yl]piperidin-1-ium-1,1-dicarboxylate Openeye Name: bis[(4-nitrophenyl)methyl] 4-acetylsulfanyl-3-[1-(hydroxymethyl)pyrrolidin-2-yl]piperidin-1-ium-1,1-dicarboxylate CAS Name: 4-(acetylthio)-3-[1-(hydroxymethyl)-2-pyrrolidinyl]piperidin-1-ium-1,1-dicarboxylic acid bis[(4-nitrophenyl)methyl] ester IUPAC Name: bis[(4-nitrophenyl)methyl] 4-acetylsulfanyl-3-[1-(hydroxymethyl)pyrrolidin-2-yl]piperidin-1-ium-1,1-dicarboxylate Traditional Name: 4-(acetylthio)-3-(1-methylolpyrrolidin-2-yl)piperidin-1-ium-1,1-dicarboxylic acid bis(4-nitrobenzyl) ester Formula: C28H33N4O10S+ MolecularWeight: 617.64742

Click to see the large picture

Descriptors Computed from Structure

Canonical SMILES:

CC(=O)SC1CC[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)SC1CC[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/C28H33N4O10S/c1-19(34)43-26-12-14-32(15-24(26)25-3-2-13-29(25)18-33,27(35)41-16-20-4-8-22(9-5-20)30(37)38)28(36)42-17-21-6-10-23(11-7-21)31(39)40/h4-11,24-26,33H,2-3,12-18H2,1H3/q+1