3-[3-cyano-6-(4-ethoxyphenyl)-4-(trifluoromethyl)pyridin-1-ium-2-yl]sulfanylpropanoate

Systemtic Name: 3-[3-cyano-6-(4-ethoxyphenyl)-4-(trifluoromethyl)pyridin-1-ium-2-yl]sulfanylpropanoate Openeye Name: 3-[3-cyano-6-(4-ethoxyphenyl)-4-(trifluoromethyl)pyridin-1-ium-2-yl]sulfanylpropanoate CAS Name: 3-[[3-cyano-6-(4-ethoxyphenyl)-4-(trifluoromethyl)-2-pyridin-1-iumyl]thio]propanoate IUPAC Name: 3-[3-cyano-6-(4-ethoxyphenyl)-4-(trifluoromethyl)pyridin-1-ium-2-yl]sulfanylpropanoate Traditional Name: 3-[[3-cyano-6-p-phenetyl-4-(trifluoromethyl)pyridin-1-ium-2-yl]thio]propionate Formula: C18H15F3N2O3S MolecularWeight: 396.38351

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Descriptors Computed from Structure

Canonical SMILES:

CCOC1=CC=C(C=C1)C2=[NH+]C(=C(C(=C2)C(F)(F)F)C#N)SCCC(=O)[O-]

Isomeric SMILES

CCOC1=CC=C(C=C1)C2=[NH+]C(=C(C(=C2)C(F)(F)F)C#N)SCCC(=O)[O-]

InChI

InChI=1S/C18H15F3N2O3S/c1-2-26-12-5-3-11(4-6-12)15-9-14(18(19,20)21)13(10-22)17(23-15)27-8-7-16(24)25/h3-6,9H,2,7-8H2,1H3,(H,24,25)