5-nitro-2-[4-[[4-(trifluoromethyloxy)phenyl]methyl]piperazin-4-ium-1-yl]pyridine-3-carbonitrile

Systemtic Name: 5-nitro-2-[4-[[4-(trifluoromethyloxy)phenyl]methyl]piperazin-4-ium-1-yl]pyridine-3-carbonitrile Openeye Name: 5-nitro-2-[4-[[4-(trifluoromethoxy)phenyl]methyl]piperazin-4-ium-1-yl]pyridine-3-carbonitrile CAS Name: 5-nitro-2-[4-[[4-(trifluoromethoxy)phenyl]methyl]-1-piperazin-4-iumyl]-3-pyridinecarbonitrile IUPAC Name: 5-nitro-2-[4-[[4-(trifluoromethoxy)phenyl]methyl]piperazin-4-ium-1-yl]pyridine-3-carbonitrile Traditional Name: 5-nitro-2-[4-[4-(trifluoromethoxy)benzyl]piperazin-4-ium-1-yl]nicotinonitrile Formula: C18H17F3N5O3+ MolecularWeight: 408.35449

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Descriptors Computed from Structure

Canonical SMILES:

C1CN(CC[NH+]1CC2=CC=C(C=C2)OC(F)(F)F)C3=NC=C(C=C3C#N)[N+](=O)[O-]

Isomeric SMILES

C1CN(CC[NH+]1CC2=CC=C(C=C2)OC(F)(F)F)C3=NC=C(C=C3C#N)[N+](=O)[O-]

InChI

InChI=1S/C18H16F3N5O3/c19-18(20,21)29-16-3-1-13(2-4-16)12-24-5-7-25(8-6-24)17-14(10-22)9-15(11-23-17)26(27)28/h1-4,9,11H,5-8,12H2/p+1