methyl 4-oxidanidyl-1-oxidanylidene-3-(propylsulfanylmethyl)quinoxalin-1-ium-2-carboxylate

Systemtic Name: methyl 4-oxidanidyl-1-oxidanylidene-3-(propylsulfanylmethyl)quinoxalin-1-ium-2-carboxylate Openeye Name: methyl 4-oxido-1-oxo-3-(propylsulfanylmethyl)quinoxalin-1-ium-2-carboxylate CAS Name: 4-oxido-1-oxo-3-[(propylthio)methyl]-2-quinoxalin-1-iumcarboxylic acid methyl ester IUPAC Name: methyl 4-oxido-1-oxo-3-(propylsulfanylmethyl)quinoxalin-1-ium-2-carboxylate Traditional Name: 1-keto-4-oxido-3-[(propylthio)methyl]quinoxalin-1-ium-2-carboxylic acid methyl ester Formula: C14H16N2O4S MolecularWeight: 308.35284

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Descriptors Computed from Structure

Canonical SMILES:

CCCSCC1=C([N+](=O)C2=CC=CC=C2N1[O-])C(=O)OC

Isomeric SMILES

CCCSCC1=C([N+](=O)C2=CC=CC=C2N1[O-])C(=O)OC

InChI

InChI=1S/C14H16N2O4S/c1-3-8-21-9-12-13(14(17)20-2)16(19)11-7-5-4-6-10(11)15(12)18/h4-7H,3,8-9H2,1-2H3