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

Systemtic Name: 2-[2-oxidanylidene-2-[4-[2-(trifluoromethyl)quinolin-1-ium-4-yl]piperazin-1-yl]ethyl]sulfanylethanoate Openeye Name: 2-[2-oxo-2-[4-[2-(trifluoromethyl)quinolin-1-ium-4-yl]piperazin-1-yl]ethyl]sulfanylacetate CAS Name: 2-[[2-oxo-2-[4-[2-(trifluoromethyl)-4-quinolin-1-iumyl]-1-piperazinyl]ethyl]thio]acetate IUPAC Name: 2-[2-oxo-2-[4-[2-(trifluoromethyl)quinolin-1-ium-4-yl]piperazin-1-yl]ethyl]sulfanylacetate Traditional Name: 2-[[2-keto-2-[4-[2-(trifluoromethyl)quinolin-1-ium-4-yl]piperazino]ethyl]thio]acetate Formula: C18H18F3N3O3S MolecularWeight: 413.41403

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Descriptors Computed from Structure

Canonical SMILES:

C1CN(CCN1C2=CC(=[NH+]C3=CC=CC=C32)C(F)(F)F)C(=O)CSCC(=O)[O-]

Isomeric SMILES

C1CN(CCN1C2=CC(=[NH+]C3=CC=CC=C32)C(F)(F)F)C(=O)CSCC(=O)[O-]

InChI

InChI=1S/C18H18F3N3O3S/c19-18(20,21)15-9-14(12-3-1-2-4-13(12)22-15)23-5-7-24(8-6-23)16(25)10-28-11-17(26)27/h1-4,9H,5-8,10-11H2,(H,26,27)