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

Systemtic Name: [2-[2-(3,4-dimethoxyphenyl)ethylamino]-2-oxidanylidene-ethyl] 1-oxidanidylpyridin-1-ium-4-carboxylate Openeye Name: [2-[2-(3,4-dimethoxyphenyl)ethylamino]-2-oxo-ethyl] 1-oxidopyridin-1-ium-4-carboxylate CAS Name: 1-oxido-4-pyridin-1-iumcarboxylic acid [2-[2-(3,4-dimethoxyphenyl)ethylamino]-2-oxoethyl] ester IUPAC Name: [2-[2-(3,4-dimethoxyphenyl)ethylamino]-2-oxoethyl] 1-oxidopyridin-1-ium-4-carboxylate Traditional Name: 1-oxidopyridin-1-ium-4-carboxylic acid [2-(homoveratrylamino)-2-keto-ethyl] ester Formula: C18H20N2O6 MolecularWeight: 360.3612

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Descriptors Computed from Structure

Canonical SMILES:

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

Isomeric SMILES

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

InChI

InChI=1S/C18H20N2O6/c1-24-15-4-3-13(11-16(15)25-2)5-8-19-17(21)12-26-18(22)14-6-9-20(23)10-7-14/h3-4,6-7,9-11H,5,8,12H2,1-2H3,(H,19,21)