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

Systemtic Name: 1-[(2-chloranyl-4,5-dimethoxy-phenyl)methyl]-4-[(3-methylphenyl)methyl]-1,4-diazepan-1-ium-5-one Openeye Name: 1-[(2-chloro-4,5-dimethoxy-phenyl)methyl]-4-(m-tolylmethyl)-1,4-diazepan-1-ium-5-one CAS Name: 1-[(2-chloro-4,5-dimethoxyphenyl)methyl]-4-[(3-methylphenyl)methyl]-1,4-diazepan-1-ium-5-one IUPAC Name: 1-[(2-chloro-4,5-dimethoxyphenyl)methyl]-4-[(3-methylphenyl)methyl]-1,4-diazepan-1-ium-5-one Traditional Name: 1-(2-chloro-4,5-dimethoxy-benzyl)-4-(3-methylbenzyl)-1,4-diazepan-1-ium-5-one Formula: C22H28ClN2O3+ MolecularWeight: 403.92232

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Descriptors Computed from Structure

Canonical SMILES:

CC1=CC(=CC=C1)CN2CC[NH+](CCC2=O)CC3=CC(=C(C=C3Cl)OC)OC

Isomeric SMILES

CC1=CC(=CC=C1)CN2CC[NH+](CCC2=O)CC3=CC(=C(C=C3Cl)OC)OC

InChI

InChI=1S/C22H27ClN2O3/c1-16-5-4-6-17(11-16)14-25-10-9-24(8-7-22(25)26)15-18-12-20(27-2)21(28-3)13-19(18)23/h4-6,11-13H,7-10,14-15H2,1-3H3/p+1