[2-oxidanylidene-2-[2-(phenylmethylsulfanyl)ethylamino]ethyl] 1-oxidanidylpyridin-1-ium-4-carboxylate

Systemtic Name: [2-oxidanylidene-2-[2-(phenylmethylsulfanyl)ethylamino]ethyl] 1-oxidanidylpyridin-1-ium-4-carboxylate Openeye Name: [2-(2-benzylsulfanylethylamino)-2-oxo-ethyl] 1-oxidopyridin-1-ium-4-carboxylate CAS Name: 1-oxido-4-pyridin-1-iumcarboxylic acid [2-oxo-2-[2-(phenylmethylthio)ethylamino]ethyl] ester IUPAC Name: [2-(2-benzylsulfanylethylamino)-2-oxoethyl] 1-oxidopyridin-1-ium-4-carboxylate Traditional Name: 1-oxidopyridin-1-ium-4-carboxylic acid [2-[2-(benzylthio)ethylamino]-2-keto-ethyl] ester Formula: C17H18N2O4S MolecularWeight: 346.40082

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Descriptors Computed from Structure

Canonical SMILES:

C1=CC=C(C=C1)CSCCNC(=O)COC(=O)C2=CC=[N+](C=C2)[O-]

Isomeric SMILES

C1=CC=C(C=C1)CSCCNC(=O)COC(=O)C2=CC=[N+](C=C2)[O-]

InChI

InChI=1S/C17H18N2O4S/c20-16(12-23-17(21)15-6-9-19(22)10-7-15)18-8-11-24-13-14-4-2-1-3-5-14/h1-7,9-10H,8,11-13H2,(H,18,20)