6-(1,3-benzodioxol-5-yl)-2-(2-piperidin-1-ium-1-ylethylsulfanyl)-4-(trifluoromethyl)pyridine-3-carbonitrile

Systemtic Name: 6-(1,3-benzodioxol-5-yl)-2-(2-piperidin-1-ium-1-ylethylsulfanyl)-4-(trifluoromethyl)pyridine-3-carbonitrile Openeye Name: 6-(1,3-benzodioxol-5-yl)-2-(2-piperidin-1-ium-1-ylethylsulfanyl)-4-(trifluoromethyl)pyridine-3-carbonitrile CAS Name: 6-(1,3-benzodioxol-5-yl)-2-[2-(1-piperidin-1-iumyl)ethylthio]-4-(trifluoromethyl)-3-pyridinecarbonitrile IUPAC Name: 6-(1,3-benzodioxol-5-yl)-2-(2-piperidin-1-ium-1-ylethylsulfanyl)-4-(trifluoromethyl)pyridine-3-carbonitrile Traditional Name: 6-(1,3-benzodioxol-5-yl)-2-(2-piperidin-1-ium-1-ylethylthio)-4-(trifluoromethyl)nicotinonitrile Formula: C21H21F3N3O2S+ MolecularWeight: 436.47055

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Descriptors Computed from Structure

Canonical SMILES:

C1CC[NH+](CC1)CCSC2=C(C(=CC(=N2)C3=CC4=C(C=C3)OCO4)C(F)(F)F)C#N

Isomeric SMILES

C1CC[NH+](CC1)CCSC2=C(C(=CC(=N2)C3=CC4=C(C=C3)OCO4)C(F)(F)F)C#N

InChI

InChI=1S/C21H20F3N3O2S/c22-21(23,24)16-11-17(14-4-5-18-19(10-14)29-13-28-18)26-20(15(16)12-25)30-9-8-27-6-2-1-3-7-27/h4-5,10-11H,1-3,6-9,13H2/p+1