[2-[(4-butan-2-ylphenyl)amino]-2-oxidanylidene-ethyl] 1-oxidanidylpyridin-1-ium-4-carboxylate

Systemtic Name: [2-[(4-butan-2-ylphenyl)amino]-2-oxidanylidene-ethyl] 1-oxidanidylpyridin-1-ium-4-carboxylate Openeye Name: [2-oxo-2-(4-sec-butylanilino)ethyl] 1-oxidopyridin-1-ium-4-carboxylate CAS Name: 1-oxido-4-pyridin-1-iumcarboxylic acid [2-(4-butan-2-ylanilino)-2-oxoethyl] ester IUPAC Name: [2-(4-butan-2-ylanilino)-2-oxoethyl] 1-oxidopyridin-1-ium-4-carboxylate Traditional Name: 1-oxidopyridin-1-ium-4-carboxylic acid [2-keto-2-(4-sec-butylanilino)ethyl] ester Formula: C18H20N2O4 MolecularWeight: 328.3624

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Descriptors Computed from Structure

Canonical SMILES:

CCC(C)C1=CC=C(C=C1)NC(=O)COC(=O)C2=CC=[N+](C=C2)[O-]

Isomeric SMILES

CCC(C)C1=CC=C(C=C1)NC(=O)COC(=O)C2=CC=[N+](C=C2)[O-]

InChI

InChI=1S/C18H20N2O4/c1-3-13(2)14-4-6-16(7-5-14)19-17(21)12-24-18(22)15-8-10-20(23)11-9-15/h4-11,13H,3,12H2,1-2H3,(H,19,21)