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

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

C1=CC=C(C=C1)C(=O)OCCNC(=O)C2=C[N+](=CC=C2)CC(=O)NC3=CC=CC=C3.[Cl-]

Isomeric SMILES

C1=CC=C(C=C1)C(=O)OCCNC(=O)C2=C[N+](=CC=C2)CC(=O)NC3=CC=CC=C3.[Cl-]

InChI

InChI=1S/C23H21N3O4.ClH/c27-21(25-20-11-5-2-6-12-20)17-26-14-7-10-19(16-26)22(28)24-13-15-30-23(29)18-8-3-1-4-9-18;/h1-12,14,16H,13,15,17H2,(H-,24,25,27,28);1H