[2-[4-(hexanoylamino)phenyl]-2-oxidanylidene-ethyl] 1-oxidanidylpyridin-1-ium-2-carboxylate

Systemtic Name: [2-[4-(hexanoylamino)phenyl]-2-oxidanylidene-ethyl] 1-oxidanidylpyridin-1-ium-2-carboxylate Openeye Name: [2-[4-(hexanoylamino)phenyl]-2-oxo-ethyl] 1-oxidopyridin-1-ium-2-carboxylate CAS Name: 1-oxido-2-pyridin-1-iumcarboxylic acid [2-oxo-2-[4-(1-oxohexylamino)phenyl]ethyl] ester IUPAC Name: [2-[4-(hexanoylamino)phenyl]-2-oxoethyl] 1-oxidopyridin-1-ium-2-carboxylate Traditional Name: 1-oxidopyridin-1-ium-2-carboxylic acid [2-[4-(caproylamino)phenyl]-2-keto-ethyl] ester Formula: C20H22N2O5 MolecularWeight: 370.39908

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Descriptors Computed from Structure

Canonical SMILES:

CCCCCC(=O)NC1=CC=C(C=C1)C(=O)COC(=O)C2=CC=CC=[N+]2[O-]

Isomeric SMILES

CCCCCC(=O)NC1=CC=C(C=C1)C(=O)COC(=O)C2=CC=CC=[N+]2[O-]

InChI

InChI=1S/C20H22N2O5/c1-2-3-4-8-19(24)21-16-11-9-15(10-12-16)18(23)14-27-20(25)17-7-5-6-13-22(17)26/h5-7,9-13H,2-4,8,14H2,1H3,(H,21,24)