1-[[4-(2-methylphenyl)phenyl]methyl]-4-(pyridin-3-ylmethyl)-1,4-diazepan-1-ium-5-one

Systemtic Name: 1-[[4-(2-methylphenyl)phenyl]methyl]-4-(pyridin-3-ylmethyl)-1,4-diazepan-1-ium-5-one Openeye Name: 1-[[4-(o-tolyl)phenyl]methyl]-4-(3-pyridylmethyl)-1,4-diazepan-1-ium-5-one CAS Name: 1-[[4-(2-methylphenyl)phenyl]methyl]-4-(3-pyridinylmethyl)-1,4-diazepan-1-ium-5-one IUPAC Name: 1-[[4-(2-methylphenyl)phenyl]methyl]-4-(pyridin-3-ylmethyl)-1,4-diazepan-1-ium-5-one Traditional Name: 1-[4-(o-tolyl)benzyl]-4-(3-pyridylmethyl)-1,4-diazepan-1-ium-5-one Formula: C25H28N3O+ MolecularWeight: 386.50932

Click to see the large picture

Descriptors Computed from Structure

Canonical SMILES:

CC1=CC=CC=C1C2=CC=C(C=C2)C[NH+]3CCC(=O)N(CC3)CC4=CN=CC=C4

Isomeric SMILES

CC1=CC=CC=C1C2=CC=C(C=C2)C[NH+]3CCC(=O)N(CC3)CC4=CN=CC=C4

InChI

InChI=1S/C25H27N3O/c1-20-5-2-3-7-24(20)23-10-8-21(9-11-23)18-27-14-12-25(29)28(16-15-27)19-22-6-4-13-26-17-22/h2-11,13,17H,12,14-16,18-19H2,1H3/p+1