1-(quinolin-6-ylmethyl)-4-[[2-(trifluoromethyl)phenyl]methyl]-1,4-diazepan-1-ium-5-one

Systemtic Name: 1-(quinolin-6-ylmethyl)-4-[[2-(trifluoromethyl)phenyl]methyl]-1,4-diazepan-1-ium-5-one Openeye Name: 1-(6-quinolylmethyl)-4-[[2-(trifluoromethyl)phenyl]methyl]-1,4-diazepan-1-ium-5-one CAS Name: 1-(6-quinolinylmethyl)-4-[[2-(trifluoromethyl)phenyl]methyl]-1,4-diazepan-1-ium-5-one IUPAC Name: 1-(quinolin-6-ylmethyl)-4-[[2-(trifluoromethyl)phenyl]methyl]-1,4-diazepan-1-ium-5-one Traditional Name: 1-(6-quinolylmethyl)-4-[2-(trifluoromethyl)benzyl]-1,4-diazepan-1-ium-5-one Formula: C23H23F3N3O+ MolecularWeight: 414.44343

Click to see the large picture

Descriptors Computed from Structure

Canonical SMILES:

C1C[NH+](CCN(C1=O)CC2=CC=CC=C2C(F)(F)F)CC3=CC4=C(C=C3)N=CC=C4

Isomeric SMILES

C1C[NH+](CCN(C1=O)CC2=CC=CC=C2C(F)(F)F)CC3=CC4=C(C=C3)N=CC=C4

InChI

InChI=1S/C23H22F3N3O/c24-23(25,26)20-6-2-1-4-19(20)16-29-13-12-28(11-9-22(29)30)15-17-7-8-21-18(14-17)5-3-10-27-21/h1-8,10,14H,9,11-13,15-16H2/p+1