1-(3-methylbut-2-enyl)-4-[[3-(trifluoromethyl)phenyl]methyl]-1,4-diazepan-1-ium-5-one

Systemtic Name: 1-(3-methylbut-2-enyl)-4-[[3-(trifluoromethyl)phenyl]methyl]-1,4-diazepan-1-ium-5-one Openeye Name: 1-(3-methylbut-2-enyl)-4-[[3-(trifluoromethyl)phenyl]methyl]-1,4-diazepan-1-ium-5-one CAS Name: 1-(3-methylbut-2-enyl)-4-[[3-(trifluoromethyl)phenyl]methyl]-1,4-diazepan-1-ium-5-one IUPAC Name: 1-(3-methylbut-2-enyl)-4-[[3-(trifluoromethyl)phenyl]methyl]-1,4-diazepan-1-ium-5-one Traditional Name: 1-(3-methylbut-2-enyl)-4-[3-(trifluoromethyl)benzyl]-1,4-diazepan-1-ium-5-one Formula: C18H24F3N2O+ MolecularWeight: 341.39117

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Descriptors Computed from Structure

Canonical SMILES:

CC(=CC[NH+]1CCC(=O)N(CC1)CC2=CC(=CC=C2)C(F)(F)F)C

Isomeric SMILES

CC(=CC[NH+]1CCC(=O)N(CC1)CC2=CC(=CC=C2)C(F)(F)F)C

InChI

InChI=1S/C18H23F3N2O/c1-14(2)6-8-22-9-7-17(24)23(11-10-22)13-15-4-3-5-16(12-15)18(19,20)21/h3-6,12H,7-11,13H2,1-2H3/p+1