4-[(3-chlorophenyl)methyl]-1-[(2-ethoxyphenyl)methyl]-1,4-diazepan-1-ium-5-one

Systemtic Name: 4-[(3-chlorophenyl)methyl]-1-[(2-ethoxyphenyl)methyl]-1,4-diazepan-1-ium-5-one Openeye Name: 4-[(3-chlorophenyl)methyl]-1-[(2-ethoxyphenyl)methyl]-1,4-diazepan-1-ium-5-one CAS Name: 4-[(3-chlorophenyl)methyl]-1-[(2-ethoxyphenyl)methyl]-1,4-diazepan-1-ium-5-one IUPAC Name: 4-[(3-chlorophenyl)methyl]-1-[(2-ethoxyphenyl)methyl]-1,4-diazepan-1-ium-5-one Traditional Name: 4-(3-chlorobenzyl)-1-(2-ethoxybenzyl)-1,4-diazepan-1-ium-5-one Formula: C21H26ClN2O2+ MolecularWeight: 373.89634

Click to see the large picture

Descriptors Computed from Structure

Canonical SMILES:

CCOC1=CC=CC=C1C[NH+]2CCC(=O)N(CC2)CC3=CC(=CC=C3)Cl

Isomeric SMILES

CCOC1=CC=CC=C1C[NH+]2CCC(=O)N(CC2)CC3=CC(=CC=C3)Cl

InChI

InChI=1S/C21H25ClN2O2/c1-2-26-20-9-4-3-7-18(20)16-23-11-10-21(25)24(13-12-23)15-17-6-5-8-19(22)14-17/h3-9,14H,2,10-13,15-16H2,1H3/p+1