1-[[1-(2-oxidanylidene-2-phenylazanyl-ethyl)pyridin-1-ium-3-yl]carbonylamino]ethyl benzoate chloride

Systemtic Name: 1-[[1-(2-oxidanylidene-2-phenylazanyl-ethyl)pyridin-1-ium-3-yl]carbonylamino]ethyl benzoate chloride Openeye Name: 1-[[1-(2-anilino-2-oxo-ethyl)pyridin-1-ium-3-carbonyl]amino]ethyl benzoate chloride CAS Name: benzoic acid 1-[[[1-(2-anilino-2-oxoethyl)-3-pyridin-1-iumyl]-oxomethyl]amino]ethyl ester chloride IUPAC Name: 1-[[1-(2-anilino-2-oxoethyl)pyridin-1-ium-3-carbonyl]amino]ethyl benzoate chloride Traditional Name: benzoic acid 1-[[1-(2-anilino-2-keto-ethyl)pyridin-1-ium-3-carbonyl]amino]ethyl ester chloride Formula: C23H22ClN3O4 MolecularWeight: 439.89148

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Descriptors Computed from Structure

Canonical SMILES:

CC(NC(=O)C1=C[N+](=CC=C1)CC(=O)NC2=CC=CC=C2)OC(=O)C3=CC=CC=C3.[Cl-]

Isomeric SMILES

CC(NC(=O)C1=C[N+](=CC=C1)CC(=O)NC2=CC=CC=C2)OC(=O)C3=CC=CC=C3.[Cl-]

InChI

InChI=1S/C23H21N3O4.ClH/c1-17(30-23(29)18-9-4-2-5-10-18)24-22(28)19-11-8-14-26(15-19)16-21(27)25-20-12-6-3-7-13-20;/h2-15,17H,16H2,1H3,(H-,24,25,27,28);1H