1-(phenylmethyl)-1-(3,5,5-trimethylhexyl)azepan-1-ium

Systemtic Name: 1-(phenylmethyl)-1-(3,5,5-trimethylhexyl)azepan-1-ium Openeye Name: 1-benzyl-1-(3,5,5-trimethylhexyl)azepan-1-ium CAS Name: 1-(phenylmethyl)-1-(3,5,5-trimethylhexyl)azepan-1-ium IUPAC Name: 1-benzyl-1-(3,5,5-trimethylhexyl)azepan-1-ium Traditional Name: 1-benzyl-1-(3,5,5-trimethylhexyl)azepan-1-ium Formula: C22H38N+ MolecularWeight: 316.54382

Click to see the large picture

Descriptors Computed from Structure

Canonical SMILES:

CC(CC[N+]1(CCCCCC1)CC2=CC=CC=C2)CC(C)(C)C

Isomeric SMILES

CC(CC[N+]1(CCCCCC1)CC2=CC=CC=C2)CC(C)(C)C

InChI

InChI=1S/C22H38N/c1-20(18-22(2,3)4)14-17-23(15-10-5-6-11-16-23)19-21-12-8-7-9-13-21/h7-9,12-13,20H,5-6,10-11,14-19H2,1-4H3/q+1