2-[[1-(2-oxidanylidene-2-thiophen-2-yl-ethyl)pyridin-1-ium-4-yl]carbonylamino]ethyl benzoate bromide

Systemtic Name: 2-[[1-(2-oxidanylidene-2-thiophen-2-yl-ethyl)pyridin-1-ium-4-yl]carbonylamino]ethyl benzoate bromide Openeye Name: 2-[[1-[2-oxo-2-(2-thienyl)ethyl]pyridin-1-ium-4-carbonyl]amino]ethyl benzoate bromide CAS Name: benzoic acid 2-[[oxo-[1-(2-oxo-2-thiophen-2-ylethyl)-4-pyridin-1-iumyl]methyl]amino]ethyl ester bromide IUPAC Name: 2-[[1-(2-oxo-2-thiophen-2-ylethyl)pyridin-1-ium-4-carbonyl]amino]ethyl benzoate bromide Traditional Name: benzoic acid 2-[[1-[2-keto-2-(2-thienyl)ethyl]pyridin-1-ium-4-carbonyl]amino]ethyl ester bromide Formula: C21H19BrN2O4S MolecularWeight: 475.35556

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Descriptors Computed from Structure

Canonical SMILES:

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

Isomeric SMILES

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

InChI

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