5-[1-(2-cyclopropyl-2-oxidanylidene-ethyl)pyridin-1-ium-3-yl]-2-methylsulfanyl-pyridine-3-carbonitrile bromide

Systemtic Name: 5-[1-(2-cyclopropyl-2-oxidanylidene-ethyl)pyridin-1-ium-3-yl]-2-methylsulfanyl-pyridine-3-carbonitrile bromide Openeye Name: 5-[1-(2-cyclopropyl-2-oxo-ethyl)pyridin-1-ium-3-yl]-2-methylsulfanyl-pyridine-3-carbonitrile bromide CAS Name: 5-[1-(2-cyclopropyl-2-oxoethyl)-3-pyridin-1-iumyl]-2-(methylthio)-3-pyridinecarbonitrile bromide IUPAC Name: 5-[1-(2-cyclopropyl-2-oxoethyl)pyridin-1-ium-3-yl]-2-methylsulfanylpyridine-3-carbonitrile bromide Traditional Name: 5-[1-(2-cyclopropyl-2-keto-ethyl)pyridin-1-ium-3-yl]-2-(methylthio)nicotinonitrile bromide Formula: C17H16BrN3OS MolecularWeight: 390.29744

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Descriptors Computed from Structure

Canonical SMILES:

CSC1=NC=C(C=C1C#N)C2=C[N+](=CC=C2)CC(=O)C3CC3.[Br-]

Isomeric SMILES

CSC1=NC=C(C=C1C#N)C2=C[N+](=CC=C2)CC(=O)C3CC3.[Br-]

InChI

InChI=1S/C17H16N3OS.BrH/c1-22-17-14(8-18)7-15(9-19-17)13-3-2-6-20(10-13)11-16(21)12-4-5-12;/h2-3,6-7,9-10,12H,4-5,11H2,1H3;1H/q+1;/p-1