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

Systemtic Name: 2-[2-(azepan-1-ium-1-yl)ethylsulfanyl]-6-(furan-2-yl)-4-(trifluoromethyl)pyridine-3-carbonitrile Openeye Name: 2-[2-(azepan-1-ium-1-yl)ethylsulfanyl]-6-(2-furyl)-4-(trifluoromethyl)pyridine-3-carbonitrile CAS Name: 2-[2-(1-azepan-1-iumyl)ethylthio]-6-(2-furanyl)-4-(trifluoromethyl)-3-pyridinecarbonitrile IUPAC Name: 2-[2-(azepan-1-ium-1-yl)ethylsulfanyl]-6-(furan-2-yl)-4-(trifluoromethyl)pyridine-3-carbonitrile Traditional Name: 2-[2-(azepan-1-ium-1-yl)ethylthio]-6-(2-furyl)-4-(trifluoromethyl)nicotinonitrile Formula: C19H21F3N3OS+ MolecularWeight: 396.44975

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Descriptors Computed from Structure

Canonical SMILES:

C1CCC[NH+](CC1)CCSC2=C(C(=CC(=N2)C3=CC=CO3)C(F)(F)F)C#N

Isomeric SMILES

C1CCC[NH+](CC1)CCSC2=C(C(=CC(=N2)C3=CC=CO3)C(F)(F)F)C#N

InChI

InChI=1S/C19H20F3N3OS/c20-19(21,22)15-12-16(17-6-5-10-26-17)24-18(14(15)13-23)27-11-9-25-7-3-1-2-4-8-25/h5-6,10,12H,1-4,7-9,11H2/p+1