[2-[methyl-[(4-methylsulfanylphenyl)methyl]amino]-2-oxidanylidene-ethyl] 1-oxidanidylpyridin-1-ium-4-carboxylate

Systemtic Name: [2-[methyl-[(4-methylsulfanylphenyl)methyl]amino]-2-oxidanylidene-ethyl] 1-oxidanidylpyridin-1-ium-4-carboxylate Openeye Name: [2-[methyl-[(4-methylsulfanylphenyl)methyl]amino]-2-oxo-ethyl] 1-oxidopyridin-1-ium-4-carboxylate CAS Name: 1-oxido-4-pyridin-1-iumcarboxylic acid [2-[methyl-[[4-(methylthio)phenyl]methyl]amino]-2-oxoethyl] ester IUPAC Name: [2-[methyl-[(4-methylsulfanylphenyl)methyl]amino]-2-oxoethyl] 1-oxidopyridin-1-ium-4-carboxylate Traditional Name: 1-oxidopyridin-1-ium-4-carboxylic acid [2-keto-2-[methyl-[4-(methylthio)benzyl]amino]ethyl] ester Formula: C17H18N2O4S MolecularWeight: 346.40082

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Descriptors Computed from Structure

Canonical SMILES:

CN(CC1=CC=C(C=C1)SC)C(=O)COC(=O)C2=CC=[N+](C=C2)[O-]

Isomeric SMILES

CN(CC1=CC=C(C=C1)SC)C(=O)COC(=O)C2=CC=[N+](C=C2)[O-]

InChI

InChI=1S/C17H18N2O4S/c1-18(11-13-3-5-15(24-2)6-4-13)16(20)12-23-17(21)14-7-9-19(22)10-8-14/h3-10H,11-12H2,1-2H3