1-(3,4-dimethoxyphenyl)-2-(4-thiophen-2-ylpyrimidin-1-ium-1-yl)ethanone bromide

Systemtic Name: 1-(3,4-dimethoxyphenyl)-2-(4-thiophen-2-ylpyrimidin-1-ium-1-yl)ethanone bromide Openeye Name: 1-(3,4-dimethoxyphenyl)-2-[4-(2-thienyl)pyrimidin-1-ium-1-yl]ethanone bromide CAS Name: 1-(3,4-dimethoxyphenyl)-2-(4-thiophen-2-yl-1-pyrimidin-1-iumyl)ethanone bromide IUPAC Name: 1-(3,4-dimethoxyphenyl)-2-(4-thiophen-2-ylpyrimidin-1-ium-1-yl)ethanone bromide Traditional Name: 1-(3,4-dimethoxyphenyl)-2-[4-(2-thienyl)pyrimidin-1-ium-1-yl]ethanone bromide Formula: C18H17BrN2O3S MolecularWeight: 421.30818

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Descriptors Computed from Structure

Canonical SMILES:

COC1=C(C=C(C=C1)C(=O)C[N+]2=CN=C(C=C2)C3=CC=CS3)OC.[Br-]

Isomeric SMILES

COC1=C(C=C(C=C1)C(=O)C[N+]2=CN=C(C=C2)C3=CC=CS3)OC.[Br-]

InChI

InChI=1S/C18H17N2O3S.BrH/c1-22-16-6-5-13(10-17(16)23-2)15(21)11-20-8-7-14(19-12-20)18-4-3-9-24-18;/h3-10,12H,11H2,1-2H3;1H/q+1;/p-1