ethyl 1-[2-(4-methyl-3-nitro-phenyl)-2-oxidanylidene-ethyl]pyridin-1-ium-4-carboxylate bromide hydrate

Systemtic Name: ethyl 1-[2-(4-methyl-3-nitro-phenyl)-2-oxidanylidene-ethyl]pyridin-1-ium-4-carboxylate bromide hydrate Openeye Name: ethyl 1-[2-(4-methyl-3-nitro-phenyl)-2-oxo-ethyl]pyridin-1-ium-4-carboxylate bromide hydrate CAS Name: 1-[2-(4-methyl-3-nitrophenyl)-2-oxoethyl]-4-pyridin-1-iumcarboxylic acid ethyl ester bromide hydrate IUPAC Name: ethyl 1-[2-(4-methyl-3-nitrophenyl)-2-oxoethyl]pyridin-1-ium-4-carboxylate bromide hydrate Traditional Name: 1-[2-keto-2-(4-methyl-3-nitro-phenyl)ethyl]pyridin-1-ium-4-carboxylic acid ethyl ester bromide hydrate Formula: C17H19BrN2O6 MolecularWeight: 427.24656

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Descriptors Computed from Structure

Canonical SMILES:

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

Isomeric SMILES

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

InChI

InChI=1S/C17H17N2O5.BrH.H2O/c1-3-24-17(21)13-6-8-18(9-7-13)11-16(20)14-5-4-12(2)15(10-14)19(22)23;;/h4-10H,3,11H2,1-2H3;1H;1H2/q+1;;/p-1