1-(3-nitrophenyl)-2-[4-(phenylcarbonyl)pyridin-1-ium-1-yl]ethanone bromide hydrate

Systemtic Name: 1-(3-nitrophenyl)-2-[4-(phenylcarbonyl)pyridin-1-ium-1-yl]ethanone bromide hydrate Openeye Name: 2-(4-benzoylpyridin-1-ium-1-yl)-1-(3-nitrophenyl)ethanone bromide hydrate CAS Name: 2-(4-benzoyl-1-pyridin-1-iumyl)-1-(3-nitrophenyl)ethanone bromide hydrate IUPAC Name: 2-(4-benzoylpyridin-1-ium-1-yl)-1-(3-nitrophenyl)ethanone bromide hydrate Traditional Name: 2-(4-benzoylpyridin-1-ium-1-yl)-1-(3-nitrophenyl)ethanone bromide hydrate Formula: C20H17BrN2O5 MolecularWeight: 445.26338

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Descriptors Computed from Structure

Canonical SMILES:

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

Isomeric SMILES

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

InChI

InChI=1S/C20H15N2O4.BrH.H2O/c23-19(17-7-4-8-18(13-17)22(25)26)14-21-11-9-16(10-12-21)20(24)15-5-2-1-3-6-15;;/h1-13H,14H2;1H;1H2/q+1;;/p-1