2-[[1-(2-oxidanylidene-2-thiophen-2-yl-ethyl)pyridin-1-ium-3-yl]carbonylamino]ethyl benzoate bromide

Systemtic Name: 2-[[1-(2-oxidanylidene-2-thiophen-2-yl-ethyl)pyridin-1-ium-3-yl]carbonylamino]ethyl benzoate bromide Openeye Name: 2-[[1-[2-oxo-2-(2-thienyl)ethyl]pyridin-1-ium-3-carbonyl]amino]ethyl benzoate bromide CAS Name: benzoic acid 2-[[oxo-[1-(2-oxo-2-thiophen-2-ylethyl)-3-pyridin-1-iumyl]methyl]amino]ethyl ester bromide IUPAC Name: 2-[[1-(2-oxo-2-thiophen-2-ylethyl)pyridin-1-ium-3-carbonyl]amino]ethyl benzoate bromide Traditional Name: benzoic acid 2-[[1-[2-keto-2-(2-thienyl)ethyl]pyridin-1-ium-3-carbonyl]amino]ethyl ester bromide Formula: C21H19BrN2O4S MolecularWeight: 475.35556

Click to see the large picture

Descriptors Computed from Structure

Canonical SMILES:

C1=CC=C(C=C1)C(=O)OCCNC(=O)C2=C[N+](=CC=C2)CC(=O)C3=CC=CS3.[Br-]

Isomeric SMILES

C1=CC=C(C=C1)C(=O)OCCNC(=O)C2=C[N+](=CC=C2)CC(=O)C3=CC=CS3.[Br-]

InChI

InChI=1S/C21H18N2O4S.BrH/c24-18(19-9-5-13-28-19)15-23-11-4-8-17(14-23)20(25)22-10-12-27-21(26)16-6-2-1-3-7-16;/h1-9,11,13-14H,10,12,15H2;1H