2-[3,5-bis(bromanyl)pyridin-1-ium-1-yl]-1-(4-methyl-3-nitro-phenyl)ethanone bromide hydrate

Systemtic Name: 2-[3,5-bis(bromanyl)pyridin-1-ium-1-yl]-1-(4-methyl-3-nitro-phenyl)ethanone bromide hydrate Openeye Name: 2-(3,5-dibromopyridin-1-ium-1-yl)-1-(4-methyl-3-nitro-phenyl)ethanone bromide hydrate CAS Name: 2-(3,5-dibromo-1-pyridin-1-iumyl)-1-(4-methyl-3-nitrophenyl)ethanone bromide hydrate IUPAC Name: 2-(3,5-dibromopyridin-1-ium-1-yl)-1-(4-methyl-3-nitrophenyl)ethanone bromide hydrate Traditional Name: 2-(3,5-dibromopyridin-1-ium-1-yl)-1-(4-methyl-3-nitro-phenyl)ethanone bromide hydrate Formula: C14H13Br3N2O4 MolecularWeight: 512.97602

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Descriptors Computed from Structure

Canonical SMILES:

CC1=C(C=C(C=C1)C(=O)C[N+]2=CC(=CC(=C2)Br)Br)[N+](=O)[O-].O.[Br-]

Isomeric SMILES

CC1=C(C=C(C=C1)C(=O)C[N+]2=CC(=CC(=C2)Br)Br)[N+](=O)[O-].O.[Br-]

InChI

InChI=1S/C14H11Br2N2O3.BrH.H2O/c1-9-2-3-10(4-13(9)18(20)21)14(19)8-17-6-11(15)5-12(16)7-17;;/h2-7H,8H2,1H3;1H;1H2/q+1;;/p-1