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

Systemtic Name: 2-(1H-imidazol-1-ium-2-ylmethylsulfanyl)-4-phenyl-6-pyrrolidin-1-yl-pyridine-3,5-dicarbonitrile; 2,2,2-tris(fluoranyl)ethanoate Openeye Name: 2-(1H-imidazol-1-ium-2-ylmethylsulfanyl)-4-phenyl-6-pyrrolidin-1-yl-pyridine-3,5-dicarbonitrile; 2,2,2-trifluoroacetate CAS Name: 2-(1H-imidazol-1-ium-2-ylmethylthio)-4-phenyl-6-(1-pyrrolidinyl)pyridine-3,5-dicarbonitrile; 2,2,2-trifluoroacetate IUPAC Name: 2-(1H-imidazol-1-ium-2-ylmethylsulfanyl)-4-phenyl-6-pyrrolidin-1-ylpyridine-3,5-dicarbonitrile; 2,2,2-trifluoroacetate Traditional Name: 2-(1H-imidazol-1-ium-2-ylmethylthio)-4-phenyl-6-pyrrolidino-dinicotinonitrile; 2,2,2-trifluoroacetate Formula: C23H19F3N6O2S MolecularWeight: 500.49617

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Descriptors Computed from Structure

Canonical SMILES:

C1CCN(C1)C2=NC(=C(C(=C2C#N)C3=CC=CC=C3)C#N)SCC4=NC=C[NH2+]4.C(=O)(C(F)(F)F)[O-]

Isomeric SMILES

C1CCN(C1)C2=NC(=C(C(=C2C#N)C3=CC=CC=C3)C#N)SCC4=NC=C[NH2+]4.C(=O)(C(F)(F)F)[O-]

InChI

InChI=1S/C21H18N6S.C2HF3O2/c22-12-16-19(15-6-2-1-3-7-15)17(13-23)21(28-14-18-24-8-9-25-18)26-20(16)27-10-4-5-11-27;3-2(4,5)1(6)7/h1-3,6-9H,4-5,10-11,14H2,(H,24,25);(H,6,7)