N-[2-(phenylmethylsulfanyl)ethyl]-1-[5-(trifluoromethyl)pyridin-1-ium-2-yl]piperidine-4-carboxamide

Systemtic Name: N-[2-(phenylmethylsulfanyl)ethyl]-1-[5-(trifluoromethyl)pyridin-1-ium-2-yl]piperidine-4-carboxamide Openeye Name: N-(2-benzylsulfanylethyl)-1-[5-(trifluoromethyl)pyridin-1-ium-2-yl]piperidine-4-carboxamide CAS Name: N-[2-(phenylmethylthio)ethyl]-1-[5-(trifluoromethyl)-2-pyridin-1-iumyl]-4-piperidinecarboxamide IUPAC Name: N-(2-benzylsulfanylethyl)-1-[5-(trifluoromethyl)pyridin-1-ium-2-yl]piperidine-4-carboxamide Traditional Name: N-[2-(benzylthio)ethyl]-1-[5-(trifluoromethyl)pyridin-1-ium-2-yl]isonipecotamide Formula: C21H25F3N3OS+ MolecularWeight: 424.50291

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Descriptors Computed from Structure

Canonical SMILES:

C1CN(CCC1C(=O)NCCSCC2=CC=CC=C2)C3=[NH+]C=C(C=C3)C(F)(F)F

Isomeric SMILES

C1CN(CCC1C(=O)NCCSCC2=CC=CC=C2)C3=[NH+]C=C(C=C3)C(F)(F)F

InChI

InChI=1S/C21H24F3N3OS/c22-21(23,24)18-6-7-19(26-14-18)27-11-8-17(9-12-27)20(28)25-10-13-29-15-16-4-2-1-3-5-16/h1-7,14,17H,8-13,15H2,(H,25,28)/p+1