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

Systemtic Name: 1-(2,1,3-benzothiadiazol-5-ylmethyl)-4-[(2-methylphenyl)methyl]-1,4-diazepan-1-ium-5-one Openeye Name: 1-(2,1,3-benzothiadiazol-5-ylmethyl)-4-(o-tolylmethyl)-1,4-diazepan-1-ium-5-one CAS Name: 1-(2,1,3-benzothiadiazol-5-ylmethyl)-4-[(2-methylphenyl)methyl]-1,4-diazepan-1-ium-5-one IUPAC Name: 1-(2,1,3-benzothiadiazol-5-ylmethyl)-4-[(2-methylphenyl)methyl]-1,4-diazepan-1-ium-5-one Traditional Name: 4-(2-methylbenzyl)-1-(piazthiol-5-ylmethyl)-1,4-diazepan-1-ium-5-one Formula: C20H23N4OS+ MolecularWeight: 367.48782

Click to see the large picture

Descriptors Computed from Structure

Canonical SMILES:

CC1=CC=CC=C1CN2CC[NH+](CCC2=O)CC3=CC4=NSN=C4C=C3

Isomeric SMILES

CC1=CC=CC=C1CN2CC[NH+](CCC2=O)CC3=CC4=NSN=C4C=C3

InChI

InChI=1S/C20H22N4OS/c1-15-4-2-3-5-17(15)14-24-11-10-23(9-8-20(24)25)13-16-6-7-18-19(12-16)22-26-21-18/h2-7,12H,8-11,13-14H2,1H3/p+1