6-(3,4-dimethoxyphenyl)-2-(2-pyrrolidin-1-ium-1-ylethylsulfanyl)-4-(trifluoromethyl)pyridine-3-carbonitrile

Systemtic Name: 6-(3,4-dimethoxyphenyl)-2-(2-pyrrolidin-1-ium-1-ylethylsulfanyl)-4-(trifluoromethyl)pyridine-3-carbonitrile Openeye Name: 6-(3,4-dimethoxyphenyl)-2-(2-pyrrolidin-1-ium-1-ylethylsulfanyl)-4-(trifluoromethyl)pyridine-3-carbonitrile CAS Name: 6-(3,4-dimethoxyphenyl)-2-[2-(1-pyrrolidin-1-iumyl)ethylthio]-4-(trifluoromethyl)-3-pyridinecarbonitrile IUPAC Name: 6-(3,4-dimethoxyphenyl)-2-(2-pyrrolidin-1-ium-1-ylethylsulfanyl)-4-(trifluoromethyl)pyridine-3-carbonitrile Traditional Name: 6-(3,4-dimethoxyphenyl)-2-(2-pyrrolidin-1-ium-1-ylethylthio)-4-(trifluoromethyl)nicotinonitrile Formula: C21H23F3N3O2S+ MolecularWeight: 438.48643

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Descriptors Computed from Structure

Canonical SMILES:

COC1=C(C=C(C=C1)C2=NC(=C(C(=C2)C(F)(F)F)C#N)SCC[NH+]3CCCC3)OC

Isomeric SMILES

COC1=C(C=C(C=C1)C2=NC(=C(C(=C2)C(F)(F)F)C#N)SCC[NH+]3CCCC3)OC

InChI

InChI=1S/C21H22F3N3O2S/c1-28-18-6-5-14(11-19(18)29-2)17-12-16(21(22,23)24)15(13-25)20(26-17)30-10-9-27-7-3-4-8-27/h5-6,11-12H,3-4,7-10H2,1-2H3/p+1