4-[(4-cyanophenyl)methyl]-N-(3-methylphenyl)-1,4-diazepan-4-ium-1-carboxamide

Systemtic Name: 4-[(4-cyanophenyl)methyl]-N-(3-methylphenyl)-1,4-diazepan-4-ium-1-carboxamide Openeye Name: 4-[(4-cyanophenyl)methyl]-N-(m-tolyl)-1,4-diazepan-4-ium-1-carboxamide CAS Name: 4-[(4-cyanophenyl)methyl]-N-(3-methylphenyl)-1,4-diazepan-4-ium-1-carboxamide IUPAC Name: 4-[(4-cyanophenyl)methyl]-N-(3-methylphenyl)-1,4-diazepan-4-ium-1-carboxamide Traditional Name: 4-(4-cyanobenzyl)-N-(m-tolyl)-1,4-diazepan-4-ium-1-carboxamide Formula: C21H25N4O+ MolecularWeight: 349.4494

Click to see the large picture

Descriptors Computed from Structure

Canonical SMILES:

CC1=CC(=CC=C1)NC(=O)N2CCC[NH+](CC2)CC3=CC=C(C=C3)C#N

Isomeric SMILES

CC1=CC(=CC=C1)NC(=O)N2CCC[NH+](CC2)CC3=CC=C(C=C3)C#N

InChI

InChI=1S/C21H24N4O/c1-17-4-2-5-20(14-17)23-21(26)25-11-3-10-24(12-13-25)16-19-8-6-18(15-22)7-9-19/h2,4-9,14H,3,10-13,16H2,1H3,(H,23,26)/p+1