2-[6-(4-butoxyphenyl)-3-cyano-4-(trifluoromethyl)pyridin-1-ium-2-yl]sulfanylethanoate

Systemtic Name: 2-[6-(4-butoxyphenyl)-3-cyano-4-(trifluoromethyl)pyridin-1-ium-2-yl]sulfanylethanoate Openeye Name: 2-[6-(4-butoxyphenyl)-3-cyano-4-(trifluoromethyl)pyridin-1-ium-2-yl]sulfanylacetate CAS Name: 2-[[6-(4-butoxyphenyl)-3-cyano-4-(trifluoromethyl)-2-pyridin-1-iumyl]thio]acetate IUPAC Name: 2-[6-(4-butoxyphenyl)-3-cyano-4-(trifluoromethyl)pyridin-1-ium-2-yl]sulfanylacetate Traditional Name: 2-[[6-(4-butoxyphenyl)-3-cyano-4-(trifluoromethyl)pyridin-1-ium-2-yl]thio]acetate Formula: C19H17F3N2O3S MolecularWeight: 410.41009

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Descriptors Computed from Structure

Canonical SMILES:

CCCCOC1=CC=C(C=C1)C2=[NH+]C(=C(C(=C2)C(F)(F)F)C#N)SCC(=O)[O-]

Isomeric SMILES

CCCCOC1=CC=C(C=C1)C2=[NH+]C(=C(C(=C2)C(F)(F)F)C#N)SCC(=O)[O-]

InChI

InChI=1S/C19H17F3N2O3S/c1-2-3-8-27-13-6-4-12(5-7-13)16-9-15(19(20,21)22)14(10-23)18(24-16)28-11-17(25)26/h4-7,9H,2-3,8,11H2,1H3,(H,25,26)