[(2S)-1-(3,4-dimethylphenyl)-1-oxidanylidene-propan-2-yl] 1-oxidanidylpyridin-1-ium-4-carboxylate

Systemtic Name: [(2S)-1-(3,4-dimethylphenyl)-1-oxidanylidene-propan-2-yl] 1-oxidanidylpyridin-1-ium-4-carboxylate Openeye Name: [(1S)-2-(3,4-dimethylphenyl)-1-methyl-2-oxo-ethyl] 1-oxidopyridin-1-ium-4-carboxylate CAS Name: 1-oxido-4-pyridin-1-iumcarboxylic acid [(2S)-1-(3,4-dimethylphenyl)-1-oxopropan-2-yl] ester IUPAC Name: [(2S)-1-(3,4-dimethylphenyl)-1-oxopropan-2-yl] 1-oxidopyridin-1-ium-4-carboxylate Traditional Name: 1-oxidopyridin-1-ium-4-carboxylic acid [(1S)-2-(3,4-dimethylphenyl)-2-keto-1-methyl-ethyl] ester Formula: C17H17NO4 MolecularWeight: 299.32118

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Descriptors Computed from Structure

Canonical SMILES:

CC1=C(C=C(C=C1)C(=O)C(C)OC(=O)C2=CC=[N+](C=C2)[O-])C

Isomeric SMILES

CC1=C(C=C(C=C1)C(=O)[C@H](C)OC(=O)C2=CC=[N+](C=C2)[O-])C

InChI

InChI=1S/C17H17NO4/c1-11-4-5-15(10-12(11)2)16(19)13(3)22-17(20)14-6-8-18(21)9-7-14/h4-10,13H,1-3H3/t13-/m0/s1