2-[[1-[4-ethoxy-2,3-bis(oxidanylidene)butyl]pyridin-1-ium-3-yl]carbonylamino]ethyl benzoate bromide

Systemtic Name: 2-[[1-[4-ethoxy-2,3-bis(oxidanylidene)butyl]pyridin-1-ium-3-yl]carbonylamino]ethyl benzoate bromide Openeye Name: 2-[[1-(4-ethoxy-2,3-dioxo-butyl)pyridin-1-ium-3-carbonyl]amino]ethyl benzoate bromide CAS Name: benzoic acid 2-[[[1-(4-ethoxy-2,3-dioxobutyl)-3-pyridin-1-iumyl]-oxomethyl]amino]ethyl ester bromide IUPAC Name: 2-[[1-(4-ethoxy-2,3-dioxobutyl)pyridin-1-ium-3-carbonyl]amino]ethyl benzoate bromide Traditional Name: benzoic acid 2-[[1-(4-ethoxy-2,3-diketo-butyl)pyridin-1-ium-3-carbonyl]amino]ethyl ester bromide Formula: C21H23BrN2O6 MolecularWeight: 479.32112

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Descriptors Computed from Structure

Canonical SMILES:

CCOCC(=O)C(=O)C[N+]1=CC=CC(=C1)C(=O)NCCOC(=O)C2=CC=CC=C2.[Br-]

Isomeric SMILES

CCOCC(=O)C(=O)C[N+]1=CC=CC(=C1)C(=O)NCCOC(=O)C2=CC=CC=C2.[Br-]

InChI

InChI=1S/C21H22N2O6.BrH/c1-2-28-15-19(25)18(24)14-23-11-6-9-17(13-23)20(26)22-10-12-29-21(27)16-7-4-3-5-8-16;/h3-9,11,13H,2,10,12,14-15H2,1H3;1H