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

Systemtic Name: [2-[[4-(azepan-1-yl)phenyl]amino]-2-oxidanylidene-ethyl] 1-oxidanidylpyridin-1-ium-4-carboxylate Openeye Name: [2-[4-(azepan-1-yl)anilino]-2-oxo-ethyl] 1-oxidopyridin-1-ium-4-carboxylate CAS Name: 1-oxido-4-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-4-carboxylate Traditional Name: 1-oxidopyridin-1-ium-4-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=[N+](C=C3)[O-]

Isomeric SMILES

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

InChI

InChI=1S/C20H23N3O4/c24-19(15-27-20(25)16-9-13-23(26)14-10-16)21-17-5-7-18(8-6-17)22-11-3-1-2-4-12-22/h5-10,13-14H,1-4,11-12,15H2,(H,21,24)