[2-[(3,4-dimethoxyphenyl)methylamino]-2-oxidanylidene-ethyl] 1-oxidanidylpyridin-1-ium-4-carboxylate

Systemtic Name: [2-[(3,4-dimethoxyphenyl)methylamino]-2-oxidanylidene-ethyl] 1-oxidanidylpyridin-1-ium-4-carboxylate Openeye Name: [2-[(3,4-dimethoxyphenyl)methylamino]-2-oxo-ethyl] 1-oxidopyridin-1-ium-4-carboxylate CAS Name: 1-oxido-4-pyridin-1-iumcarboxylic acid [2-[(3,4-dimethoxyphenyl)methylamino]-2-oxoethyl] ester IUPAC Name: [2-[(3,4-dimethoxyphenyl)methylamino]-2-oxoethyl] 1-oxidopyridin-1-ium-4-carboxylate Traditional Name: 1-oxidopyridin-1-ium-4-carboxylic acid [2-keto-2-(veratrylamino)ethyl] ester Formula: C17H18N2O6 MolecularWeight: 346.33462

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Descriptors Computed from Structure

Canonical SMILES:

COC1=C(C=C(C=C1)CNC(=O)COC(=O)C2=CC=[N+](C=C2)[O-])OC

Isomeric SMILES

COC1=C(C=C(C=C1)CNC(=O)COC(=O)C2=CC=[N+](C=C2)[O-])OC

InChI

InChI=1S/C17H18N2O6/c1-23-14-4-3-12(9-15(14)24-2)10-18-16(20)11-25-17(21)13-5-7-19(22)8-6-13/h3-9H,10-11H2,1-2H3,(H,18,20)