2-[[3-(1-phenacylpyridin-1-ium-3-yl)-1-phenyl-pyrazol-4-yl]methylidene]propanedinitrile bromide

Systemtic Name: 2-[[3-(1-phenacylpyridin-1-ium-3-yl)-1-phenyl-pyrazol-4-yl]methylidene]propanedinitrile bromide Openeye Name: 2-[[3-(1-phenacylpyridin-1-ium-3-yl)-1-phenyl-pyrazol-4-yl]methylene]propanedinitrile bromide CAS Name: 2-[[3-(1-phenacyl-3-pyridin-1-iumyl)-1-phenyl-4-pyrazolyl]methylidene]propanedinitrile bromide IUPAC Name: 2-[[3-(1-phenacylpyridin-1-ium-3-yl)-1-phenylpyrazol-4-yl]methylidene]propanedinitrile bromide Traditional Name: 2-[[3-(1-phenacylpyridin-1-ium-3-yl)-1-phenyl-pyrazol-4-yl]methylene]malononitrile bromide Formula: C26H18BrN5O MolecularWeight: 496.35802

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Descriptors Computed from Structure

Canonical SMILES:

C1=CC=C(C=C1)C(=O)C[N+]2=CC=CC(=C2)C3=NN(C=C3C=C(C#N)C#N)C4=CC=CC=C4.[Br-]

Isomeric SMILES

C1=CC=C(C=C1)C(=O)C[N+]2=CC=CC(=C2)C3=NN(C=C3C=C(C#N)C#N)C4=CC=CC=C4.[Br-]

InChI

InChI=1S/C26H18N5O.BrH/c27-15-20(16-28)14-23-18-31(24-11-5-2-6-12-24)29-26(23)22-10-7-13-30(17-22)19-25(32)21-8-3-1-4-9-21;/h1-14,17-18H,19H2;1H/q+1;/p-1