ethyl 1-[2-oxidanylidene-2-(4-phenylphenyl)ethyl]pyridin-1-ium-4-carboxylate bromide hydrate

Systemtic Name: ethyl 1-[2-oxidanylidene-2-(4-phenylphenyl)ethyl]pyridin-1-ium-4-carboxylate bromide hydrate Openeye Name: ethyl 1-[2-oxo-2-(4-phenylphenyl)ethyl]pyridin-1-ium-4-carboxylate bromide hydrate CAS Name: 1-[2-oxo-2-(4-phenylphenyl)ethyl]-4-pyridin-1-iumcarboxylic acid ethyl ester bromide hydrate IUPAC Name: ethyl 1-[2-oxo-2-(4-phenylphenyl)ethyl]pyridin-1-ium-4-carboxylate bromide hydrate Traditional Name: 1-[2-keto-2-(4-phenylphenyl)ethyl]pyridin-1-ium-4-carboxylic acid ethyl ester bromide hydrate Formula: C22H22BrNO4 MolecularWeight: 444.31838

Click to see the large picture

Descriptors Computed from Structure

Canonical SMILES:

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

Isomeric SMILES

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

InChI

InChI=1S/C22H20NO3.BrH.H2O/c1-2-26-22(25)20-12-14-23(15-13-20)16-21(24)19-10-8-18(9-11-19)17-6-4-3-5-7-17;;/h3-15H,2,16H2,1H3;1H;1H2/q+1;;/p-1