2-[[4-(2-oxidanylidenebutanoyl)pyridin-1-ium-3-yl]carbonylamino]ethyl benzoate chloride

Systemtic Name: 2-[[4-(2-oxidanylidenebutanoyl)pyridin-1-ium-3-yl]carbonylamino]ethyl benzoate chloride Openeye Name: 2-[[4-(2-oxobutanoyl)pyridin-1-ium-3-carbonyl]amino]ethyl benzoate chloride CAS Name: benzoic acid 2-[[[4-(1,2-dioxobutyl)-3-pyridin-1-iumyl]-oxomethyl]amino]ethyl ester chloride IUPAC Name: 2-[[4-(2-oxobutanoyl)pyridin-1-ium-3-carbonyl]amino]ethyl benzoate chloride Traditional Name: benzoic acid 2-[[4-(2-ketobutanoyl)pyridin-1-ium-3-carbonyl]amino]ethyl ester chloride Formula: C19H19ClN2O5 MolecularWeight: 390.81756

Click to see the large picture

Descriptors Computed from Structure

Canonical SMILES:

CCC(=O)C(=O)C1=C(C=[NH+]C=C1)C(=O)NCCOC(=O)C2=CC=CC=C2.[Cl-]

Isomeric SMILES

CCC(=O)C(=O)C1=C(C=[NH+]C=C1)C(=O)NCCOC(=O)C2=CC=CC=C2.[Cl-]

InChI

InChI=1S/C19H18N2O5.ClH/c1-2-16(22)17(23)14-8-9-20-12-15(14)18(24)21-10-11-26-19(25)13-6-4-3-5-7-13;/h3-9,12H,2,10-11H2,1H3,(H,21,24);1H