4-[[4-[5-(trifluoromethyl)pyridin-1-ium-2-yl]piperazin-1-ium-1-yl]methyl]benzenecarbonitrile

Systemtic Name: 4-[[4-[5-(trifluoromethyl)pyridin-1-ium-2-yl]piperazin-1-ium-1-yl]methyl]benzenecarbonitrile Openeye Name: 4-[[4-[5-(trifluoromethyl)pyridin-1-ium-2-yl]piperazin-1-ium-1-yl]methyl]benzonitrile CAS Name: 4-[[4-[5-(trifluoromethyl)-2-pyridin-1-iumyl]-1-piperazin-1-iumyl]methyl]benzonitrile IUPAC Name: 4-[[4-[5-(trifluoromethyl)pyridin-1-ium-2-yl]piperazin-1-ium-1-yl]methyl]benzonitrile Traditional Name: 4-[[4-[5-(trifluoromethyl)pyridin-1-ium-2-yl]piperazin-1-ium-1-yl]methyl]benzonitrile Formula: C18H19F3N4+2 MolecularWeight: 348.36547

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Descriptors Computed from Structure

Canonical SMILES:

C1CN(CC[NH+]1CC2=CC=C(C=C2)C#N)C3=[NH+]C=C(C=C3)C(F)(F)F

Isomeric SMILES

C1CN(CC[NH+]1CC2=CC=C(C=C2)C#N)C3=[NH+]C=C(C=C3)C(F)(F)F

InChI

InChI=1S/C18H17F3N4/c19-18(20,21)16-5-6-17(23-12-16)25-9-7-24(8-10-25)13-15-3-1-14(11-22)2-4-15/h1-6,12H,7-10,13H2/p+2