2-(1H-imidazol-1-ium-2-ylmethylsulfanyl)-6-(methylamino)-4-phenyl-pyridine-3,5-dicarbonitrile; 2,2,2-tris(fluoranyl)ethanoate

Systemtic Name: 2-(1H-imidazol-1-ium-2-ylmethylsulfanyl)-6-(methylamino)-4-phenyl-pyridine-3,5-dicarbonitrile; 2,2,2-tris(fluoranyl)ethanoate Openeye Name: 2-(1H-imidazol-1-ium-2-ylmethylsulfanyl)-6-(methylamino)-4-phenyl-pyridine-3,5-dicarbonitrile; 2,2,2-trifluoroacetate CAS Name: 2-(1H-imidazol-1-ium-2-ylmethylthio)-6-(methylamino)-4-phenylpyridine-3,5-dicarbonitrile; 2,2,2-trifluoroacetate IUPAC Name: 2-(1H-imidazol-1-ium-2-ylmethylsulfanyl)-6-(methylamino)-4-phenylpyridine-3,5-dicarbonitrile; 2,2,2-trifluoroacetate Traditional Name: 2-(1H-imidazol-1-ium-2-ylmethylthio)-6-(methylamino)-4-phenyl-dinicotinonitrile; 2,2,2-trifluoroacetate Formula: C20H15F3N6O2S MolecularWeight: 460.43231

Click to see the large picture

Descriptors Computed from Structure

Canonical SMILES:

CNC1=NC(=C(C(=C1C#N)C2=CC=CC=C2)C#N)SCC3=NC=C[NH2+]3.C(=O)(C(F)(F)F)[O-]

Isomeric SMILES

CNC1=NC(=C(C(=C1C#N)C2=CC=CC=C2)C#N)SCC3=NC=C[NH2+]3.C(=O)(C(F)(F)F)[O-]

InChI

InChI=1S/C18H14N6S.C2HF3O2/c1-21-17-13(9-19)16(12-5-3-2-4-6-12)14(10-20)18(24-17)25-11-15-22-7-8-23-15;3-2(4,5)1(6)7/h2-8H,11H2,1H3,(H,21,24)(H,22,23);(H,6,7)