2-[2-(azepan-1-ium-1-yl)ethylsulfanyl]-6-pyridin-4-yl-4-(trifluoromethyl)pyridine-3-carbonitrile

Systemtic Name: 2-[2-(azepan-1-ium-1-yl)ethylsulfanyl]-6-pyridin-4-yl-4-(trifluoromethyl)pyridine-3-carbonitrile Openeye Name: 2-[2-(azepan-1-ium-1-yl)ethylsulfanyl]-6-(4-pyridyl)-4-(trifluoromethyl)pyridine-3-carbonitrile CAS Name: 2-[2-(1-azepan-1-iumyl)ethylthio]-6-pyridin-4-yl-4-(trifluoromethyl)-3-pyridinecarbonitrile IUPAC Name: 2-[2-(azepan-1-ium-1-yl)ethylsulfanyl]-6-pyridin-4-yl-4-(trifluoromethyl)pyridine-3-carbonitrile Traditional Name: 2-[2-(azepan-1-ium-1-yl)ethylthio]-6-(4-pyridyl)-4-(trifluoromethyl)nicotinonitrile Formula: C20H22F3N4S+ MolecularWeight: 407.47569

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Descriptors Computed from Structure

Canonical SMILES:

C1CCC[NH+](CC1)CCSC2=C(C(=CC(=N2)C3=CC=NC=C3)C(F)(F)F)C#N

Isomeric SMILES

C1CCC[NH+](CC1)CCSC2=C(C(=CC(=N2)C3=CC=NC=C3)C(F)(F)F)C#N

InChI

InChI=1S/C20H21F3N4S/c21-20(22,23)17-13-18(15-5-7-25-8-6-15)26-19(16(17)14-24)28-12-11-27-9-3-1-2-4-10-27/h5-8,13H,1-4,9-12H2/p+1