(2S)-1-phenylsulfanyl-3-[4-[5-(trifluoromethyl)pyridin-1-ium-2-yl]piperazin-1-ium-1-yl]propan-2-ol

Systemtic Name: (2S)-1-phenylsulfanyl-3-[4-[5-(trifluoromethyl)pyridin-1-ium-2-yl]piperazin-1-ium-1-yl]propan-2-ol Openeye Name: (2S)-1-phenylsulfanyl-3-[4-[5-(trifluoromethyl)pyridin-1-ium-2-yl]piperazin-1-ium-1-yl]propan-2-ol CAS Name: (2S)-1-(phenylthio)-3-[4-[5-(trifluoromethyl)-2-pyridin-1-iumyl]-1-piperazin-1-iumyl]-2-propanol IUPAC Name: (2S)-1-phenylsulfanyl-3-[4-[5-(trifluoromethyl)pyridin-1-ium-2-yl]piperazin-1-ium-1-yl]propan-2-ol Traditional Name: (2S)-1-(phenylthio)-3-[4-[5-(trifluoromethyl)pyridin-1-ium-2-yl]piperazin-1-ium-1-yl]propan-2-ol Formula: C19H24F3N3OS+2 MolecularWeight: 399.47357

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Descriptors Computed from Structure

Canonical SMILES:

C1CN(CC[NH+]1CC(CSC2=CC=CC=C2)O)C3=[NH+]C=C(C=C3)C(F)(F)F

Isomeric SMILES

C1CN(CC[NH+]1C[C@@H](CSC2=CC=CC=C2)O)C3=[NH+]C=C(C=C3)C(F)(F)F

InChI

InChI=1S/C19H22F3N3OS/c20-19(21,22)15-6-7-18(23-12-15)25-10-8-24(9-11-25)13-16(26)14-27-17-4-2-1-3-5-17/h1-7,12,16,26H,8-11,13-14H2/p+2/t16-/m0/s1