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

Systemtic Name: ethyl 1-[2-(4-chlorophenyl)-2-oxidanylidene-ethyl]pyridin-1-ium-4-carboxylate bromide hydrate Openeye Name: ethyl 1-[2-(4-chlorophenyl)-2-oxo-ethyl]pyridin-1-ium-4-carboxylate bromide hydrate CAS Name: 1-[2-(4-chlorophenyl)-2-oxoethyl]-4-pyridin-1-iumcarboxylic acid ethyl ester bromide hydrate IUPAC Name: ethyl 1-[2-(4-chlorophenyl)-2-oxoethyl]pyridin-1-ium-4-carboxylate bromide hydrate Traditional Name: 1-[2-(4-chlorophenyl)-2-keto-ethyl]pyridin-1-ium-4-carboxylic acid ethyl ester bromide hydrate Formula: C16H17BrClNO4 MolecularWeight: 402.66748

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Descriptors Computed from Structure

Canonical SMILES:

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

Isomeric SMILES

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

InChI

InChI=1S/C16H15ClNO3.BrH.H2O/c1-2-21-16(20)13-7-9-18(10-8-13)11-15(19)12-3-5-14(17)6-4-12;;/h3-10H,2,11H2,1H3;1H;1H2/q+1;;/p-1