1-(pyridin-2-ylmethyl)-4-[[2-(trifluoromethyl)phenyl]methyl]-1,4-diazepan-1-ium-5-one

Systemtic Name: 1-(pyridin-2-ylmethyl)-4-[[2-(trifluoromethyl)phenyl]methyl]-1,4-diazepan-1-ium-5-one Openeye Name: 1-(2-pyridylmethyl)-4-[[2-(trifluoromethyl)phenyl]methyl]-1,4-diazepan-1-ium-5-one CAS Name: 1-(2-pyridinylmethyl)-4-[[2-(trifluoromethyl)phenyl]methyl]-1,4-diazepan-1-ium-5-one IUPAC Name: 1-(pyridin-2-ylmethyl)-4-[[2-(trifluoromethyl)phenyl]methyl]-1,4-diazepan-1-ium-5-one Traditional Name: 1-(2-pyridylmethyl)-4-[2-(trifluoromethyl)benzyl]-1,4-diazepan-1-ium-5-one Formula: C19H21F3N3O+ MolecularWeight: 364.38475

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Descriptors Computed from Structure

Canonical SMILES:

C1C[NH+](CCN(C1=O)CC2=CC=CC=C2C(F)(F)F)CC3=CC=CC=N3

Isomeric SMILES

C1C[NH+](CCN(C1=O)CC2=CC=CC=C2C(F)(F)F)CC3=CC=CC=N3

InChI

InChI=1S/C19H20F3N3O/c20-19(21,22)17-7-2-1-5-15(17)13-25-12-11-24(10-8-18(25)26)14-16-6-3-4-9-23-16/h1-7,9H,8,10-14H2/p+1