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

Systemtic Name: 1-[(2,4-dimethylphenyl)methyl]-4-(pyridin-2-ylmethyl)-1,4-diazepan-1-ium-5-one Openeye Name: 1-[(2,4-dimethylphenyl)methyl]-4-(2-pyridylmethyl)-1,4-diazepan-1-ium-5-one CAS Name: 1-[(2,4-dimethylphenyl)methyl]-4-(2-pyridinylmethyl)-1,4-diazepan-1-ium-5-one IUPAC Name: 1-[(2,4-dimethylphenyl)methyl]-4-(pyridin-2-ylmethyl)-1,4-diazepan-1-ium-5-one Traditional Name: 1-(2,4-dimethylbenzyl)-4-(2-pyridylmethyl)-1,4-diazepan-1-ium-5-one Formula: C20H26N3O+ MolecularWeight: 324.43994

Click to see the large picture

Descriptors Computed from Structure

Canonical SMILES:

CC1=CC(=C(C=C1)C[NH+]2CCC(=O)N(CC2)CC3=CC=CC=N3)C

Isomeric SMILES

CC1=CC(=C(C=C1)C[NH+]2CCC(=O)N(CC2)CC3=CC=CC=N3)C

InChI

InChI=1S/C20H25N3O/c1-16-6-7-18(17(2)13-16)14-22-10-8-20(24)23(12-11-22)15-19-5-3-4-9-21-19/h3-7,9,13H,8,10-12,14-15H2,1-2H3/p+1