1-(5-nitropyridin-2-yl)-4-[[4-(trifluoromethyl)phenyl]methyl]-1,4-diazepan-4-ium

Systemtic Name: 1-(5-nitropyridin-2-yl)-4-[[4-(trifluoromethyl)phenyl]methyl]-1,4-diazepan-4-ium Openeye Name: 1-(5-nitro-2-pyridyl)-4-[[4-(trifluoromethyl)phenyl]methyl]-1,4-diazepan-4-ium CAS Name: 1-(5-nitro-2-pyridinyl)-4-[[4-(trifluoromethyl)phenyl]methyl]-1,4-diazepan-4-ium IUPAC Name: 1-(5-nitropyridin-2-yl)-4-[[4-(trifluoromethyl)phenyl]methyl]-1,4-diazepan-4-ium Traditional Name: 1-(5-nitro-2-pyridyl)-4-[4-(trifluoromethyl)benzyl]-1,4-diazepan-4-ium Formula: C18H20F3N4O2+ MolecularWeight: 381.37221

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Descriptors Computed from Structure

Canonical SMILES:

C1C[NH+](CCN(C1)C2=NC=C(C=C2)[N+](=O)[O-])CC3=CC=C(C=C3)C(F)(F)F

Isomeric SMILES

C1C[NH+](CCN(C1)C2=NC=C(C=C2)[N+](=O)[O-])CC3=CC=C(C=C3)C(F)(F)F

InChI

InChI=1S/C18H19F3N4O2/c19-18(20,21)15-4-2-14(3-5-15)13-23-8-1-9-24(11-10-23)17-7-6-16(12-22-17)25(26)27/h2-7,12H,1,8-11,13H2/p+1