[2-[[4-(azepan-1-yl)phenyl]amino]-2-oxidanylidene-ethyl] 1-oxidanidylpyridin-1-ium-2-carboxylate

Systemtic Name: [2-[[4-(azepan-1-yl)phenyl]amino]-2-oxidanylidene-ethyl] 1-oxidanidylpyridin-1-ium-2-carboxylate Openeye Name: [2-[4-(azepan-1-yl)anilino]-2-oxo-ethyl] 1-oxidopyridin-1-ium-2-carboxylate CAS Name: 1-oxido-2-pyridin-1-iumcarboxylic acid [2-[4-(1-azepanyl)anilino]-2-oxoethyl] ester IUPAC Name: [2-[4-(azepan-1-yl)anilino]-2-oxoethyl] 1-oxidopyridin-1-ium-2-carboxylate Traditional Name: 1-oxidopyridin-1-ium-2-carboxylic acid [2-[4-(azepan-1-yl)anilino]-2-keto-ethyl] ester Formula: C20H23N3O4 MolecularWeight: 369.41432

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Descriptors Computed from Structure

Canonical SMILES:

C1CCCN(CC1)C2=CC=C(C=C2)NC(=O)COC(=O)C3=CC=CC=[N+]3[O-]

Isomeric SMILES

C1CCCN(CC1)C2=CC=C(C=C2)NC(=O)COC(=O)C3=CC=CC=[N+]3[O-]

InChI

InChI=1S/C20H23N3O4/c24-19(15-27-20(25)18-7-3-6-14-23(18)26)21-16-8-10-17(11-9-16)22-12-4-1-2-5-13-22/h3,6-11,14H,1-2,4-5,12-13,15H2,(H,21,24)