2-[4-(3,4-dimethoxyphenyl)pyrimidin-1-ium-1-yl]-1-(2-nitrophenyl)ethanone bromide

Systemtic Name: 2-[4-(3,4-dimethoxyphenyl)pyrimidin-1-ium-1-yl]-1-(2-nitrophenyl)ethanone bromide Openeye Name: 2-[4-(3,4-dimethoxyphenyl)pyrimidin-1-ium-1-yl]-1-(2-nitrophenyl)ethanone bromide CAS Name: 2-[4-(3,4-dimethoxyphenyl)-1-pyrimidin-1-iumyl]-1-(2-nitrophenyl)ethanone bromide IUPAC Name: 2-[4-(3,4-dimethoxyphenyl)pyrimidin-1-ium-1-yl]-1-(2-nitrophenyl)ethanone bromide Traditional Name: 2-[4-(3,4-dimethoxyphenyl)pyrimidin-1-ium-1-yl]-1-(2-nitrophenyl)ethanone bromide Formula: C20H18BrN3O5 MolecularWeight: 460.27802

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Descriptors Computed from Structure

Canonical SMILES:

COC1=C(C=C(C=C1)C2=NC=[N+](C=C2)CC(=O)C3=CC=CC=C3[N+](=O)[O-])OC.[Br-]

Isomeric SMILES

COC1=C(C=C(C=C1)C2=NC=[N+](C=C2)CC(=O)C3=CC=CC=C3[N+](=O)[O-])OC.[Br-]

InChI

InChI=1S/C20H18N3O5.BrH/c1-27-19-8-7-14(11-20(19)28-2)16-9-10-22(13-21-16)12-18(24)15-5-3-4-6-17(15)23(25)26;/h3-11,13H,12H2,1-2H3;1H/q+1;/p-1