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

Systemtic Name: 4-[[4-[2-(trifluoromethyl)quinazolin-4-yl]piperazin-1-ium-1-yl]methyl]benzenecarbonitrile Openeye Name: 4-[[4-[2-(trifluoromethyl)quinazolin-4-yl]piperazin-1-ium-1-yl]methyl]benzonitrile CAS Name: 4-[[4-[2-(trifluoromethyl)-4-quinazolinyl]-1-piperazin-1-iumyl]methyl]benzonitrile IUPAC Name: 4-[[4-[2-(trifluoromethyl)quinazolin-4-yl]piperazin-1-ium-1-yl]methyl]benzonitrile Traditional Name: 4-[[4-[2-(trifluoromethyl)quinazolin-4-yl]piperazin-1-ium-1-yl]methyl]benzonitrile Formula: C21H19F3N5+ MolecularWeight: 398.40427

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Descriptors Computed from Structure

Canonical SMILES:

C1CN(CC[NH+]1CC2=CC=C(C=C2)C#N)C3=NC(=NC4=CC=CC=C43)C(F)(F)F

Isomeric SMILES

C1CN(CC[NH+]1CC2=CC=C(C=C2)C#N)C3=NC(=NC4=CC=CC=C43)C(F)(F)F

InChI

InChI=1S/C21H18F3N5/c22-21(23,24)20-26-18-4-2-1-3-17(18)19(27-20)29-11-9-28(10-12-29)14-16-7-5-15(13-25)6-8-16/h1-8H,9-12,14H2/p+1