ethyl 1-(1-oxidanylidene-1-phenyl-propan-2-yl)pyridin-1-ium-3-carboxylate bromide hydrate

Systemtic Name: ethyl 1-(1-oxidanylidene-1-phenyl-propan-2-yl)pyridin-1-ium-3-carboxylate bromide hydrate Openeye Name: ethyl 1-(1-methyl-2-oxo-2-phenyl-ethyl)pyridin-1-ium-3-carboxylate bromide hydrate CAS Name: 1-(1-oxo-1-phenylpropan-2-yl)-3-pyridin-1-iumcarboxylic acid ethyl ester bromide hydrate IUPAC Name: ethyl 1-(1-oxo-1-phenylpropan-2-yl)pyridin-1-ium-3-carboxylate bromide hydrate Traditional Name: 1-(2-keto-1-methyl-2-phenyl-ethyl)pyridin-1-ium-3-carboxylic acid ethyl ester bromide hydrate Formula: C17H20BrNO4 MolecularWeight: 382.249

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Descriptors Computed from Structure

Canonical SMILES:

CCOC(=O)C1=C[N+](=CC=C1)C(C)C(=O)C2=CC=CC=C2.O.[Br-]

Isomeric SMILES

CCOC(=O)C1=C[N+](=CC=C1)C(C)C(=O)C2=CC=CC=C2.O.[Br-]

InChI

InChI=1S/C17H18NO3.BrH.H2O/c1-3-21-17(20)15-10-7-11-18(12-15)13(2)16(19)14-8-5-4-6-9-14;;/h4-13H,3H2,1-2H3;1H;1H2/q+1;;/p-1