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

Systemtic Name: 1-[(2-chloranyl-3,4-dimethoxy-phenyl)methyl]-4-[(4-methylphenyl)methyl]-1,4-diazepan-1-ium-5-one Openeye Name: 1-[(2-chloro-3,4-dimethoxy-phenyl)methyl]-4-(p-tolylmethyl)-1,4-diazepan-1-ium-5-one CAS Name: 1-[(2-chloro-3,4-dimethoxyphenyl)methyl]-4-[(4-methylphenyl)methyl]-1,4-diazepan-1-ium-5-one IUPAC Name: 1-[(2-chloro-3,4-dimethoxyphenyl)methyl]-4-[(4-methylphenyl)methyl]-1,4-diazepan-1-ium-5-one Traditional Name: 1-(2-chloro-3,4-dimethoxy-benzyl)-4-(4-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=C(C=C1)CN2CC[NH+](CCC2=O)CC3=C(C(=C(C=C3)OC)OC)Cl

Isomeric SMILES

CC1=CC=C(C=C1)CN2CC[NH+](CCC2=O)CC3=C(C(=C(C=C3)OC)OC)Cl

InChI

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