2-[2-oxidanylidene-2-[4-[5-(trifluoromethyl)pyridin-1-ium-2-yl]piperazin-1-yl]ethyl]sulfanylethanoate

Systemtic Name: 2-[2-oxidanylidene-2-[4-[5-(trifluoromethyl)pyridin-1-ium-2-yl]piperazin-1-yl]ethyl]sulfanylethanoate Openeye Name: 2-[2-oxo-2-[4-[5-(trifluoromethyl)pyridin-1-ium-2-yl]piperazin-1-yl]ethyl]sulfanylacetate CAS Name: 2-[[2-oxo-2-[4-[5-(trifluoromethyl)-2-pyridin-1-iumyl]-1-piperazinyl]ethyl]thio]acetate IUPAC Name: 2-[2-oxo-2-[4-[5-(trifluoromethyl)pyridin-1-ium-2-yl]piperazin-1-yl]ethyl]sulfanylacetate Traditional Name: 2-[[2-keto-2-[4-[5-(trifluoromethyl)pyridin-1-ium-2-yl]piperazino]ethyl]thio]acetate Formula: C14H16F3N3O3S MolecularWeight: 363.35535

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Descriptors Computed from Structure

Canonical SMILES:

C1CN(CCN1C2=[NH+]C=C(C=C2)C(F)(F)F)C(=O)CSCC(=O)[O-]

Isomeric SMILES

C1CN(CCN1C2=[NH+]C=C(C=C2)C(F)(F)F)C(=O)CSCC(=O)[O-]

InChI

InChI=1S/C14H16F3N3O3S/c15-14(16,17)10-1-2-11(18-7-10)19-3-5-20(6-4-19)12(21)8-24-9-13(22)23/h1-2,7H,3-6,8-9H2,(H,22,23)