(4-nitrophenyl)methyl 1-(4-imidazol-1-ylpiperidin-1-yl)carbonyl-3-sulfanyl-pyrrolidin-1-ium-1-carboxylate

Systemtic Name: (4-nitrophenyl)methyl 1-(4-imidazol-1-ylpiperidin-1-yl)carbonyl-3-sulfanyl-pyrrolidin-1-ium-1-carboxylate Openeye Name: (4-nitrophenyl)methyl 1-(4-imidazol-1-ylpiperidine-1-carbonyl)-3-sulfanyl-pyrrolidin-1-ium-1-carboxylate CAS Name: 1-[[4-(1-imidazolyl)-1-piperidinyl]-oxomethyl]-3-mercapto-1-pyrrolidin-1-iumcarboxylic acid (4-nitrophenyl)methyl ester IUPAC Name: (4-nitrophenyl)methyl 1-(4-imidazol-1-ylpiperidine-1-carbonyl)-3-sulfanylpyrrolidin-1-ium-1-carboxylate Traditional Name: 1-(4-imidazol-1-ylpiperidine-1-carbonyl)-3-mercapto-pyrrolidin-1-ium-1-carboxylic acid (4-nitrobenzyl) ester Formula: C21H26N5O5S+ MolecularWeight: 460.52664

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Descriptors Computed from Structure

Canonical SMILES:

C1CN(CCC1N2C=CN=C2)C(=O)[N+]3(CCC(C3)S)C(=O)OCC4=CC=C(C=C4)[N+](=O)[O-]

Isomeric SMILES

C1CN(CCC1N2C=CN=C2)C(=O)[N+]3(CCC(C3)S)C(=O)OCC4=CC=C(C=C4)[N+](=O)[O-]

InChI

InChI=1S/C21H25N5O5S/c27-20(23-9-5-17(6-10-23)24-11-8-22-15-24)26(12-7-19(32)13-26)21(28)31-14-16-1-3-18(4-2-16)25(29)30/h1-4,8,11,15,17,19H,5-7,9-10,12-14H2/p+1