[2-oxidanylidene-2-(3-phenylsulfanylpropylamino)ethyl] 1-oxidanidylpyridin-1-ium-4-carboxylate

Systemtic Name: [2-oxidanylidene-2-(3-phenylsulfanylpropylamino)ethyl] 1-oxidanidylpyridin-1-ium-4-carboxylate Openeye Name: [2-oxo-2-(3-phenylsulfanylpropylamino)ethyl] 1-oxidopyridin-1-ium-4-carboxylate CAS Name: 1-oxido-4-pyridin-1-iumcarboxylic acid [2-oxo-2-[3-(phenylthio)propylamino]ethyl] ester IUPAC Name: [2-oxo-2-(3-phenylsulfanylpropylamino)ethyl] 1-oxidopyridin-1-ium-4-carboxylate Traditional Name: 1-oxidopyridin-1-ium-4-carboxylic acid [2-keto-2-[3-(phenylthio)propylamino]ethyl] ester Formula: C17H18N2O4S MolecularWeight: 346.40082

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Descriptors Computed from Structure

Canonical SMILES:

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

Isomeric SMILES

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

InChI

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