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

Systemtic Name: 4-(2-methoxyethyl)-1-[[3-(2-methylphenyl)phenyl]methyl]-1,4-diazepan-1-ium-5-one Openeye Name: 4-(2-methoxyethyl)-1-[[3-(o-tolyl)phenyl]methyl]-1,4-diazepan-1-ium-5-one CAS Name: 4-(2-methoxyethyl)-1-[[3-(2-methylphenyl)phenyl]methyl]-1,4-diazepan-1-ium-5-one IUPAC Name: 4-(2-methoxyethyl)-1-[[3-(2-methylphenyl)phenyl]methyl]-1,4-diazepan-1-ium-5-one Traditional Name: 4-(2-methoxyethyl)-1-[3-(o-tolyl)benzyl]-1,4-diazepan-1-ium-5-one Formula: C22H29N2O2+ MolecularWeight: 353.47786

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Descriptors Computed from Structure

Canonical SMILES:

CC1=CC=CC=C1C2=CC(=CC=C2)C[NH+]3CCC(=O)N(CC3)CCOC

Isomeric SMILES

CC1=CC=CC=C1C2=CC(=CC=C2)C[NH+]3CCC(=O)N(CC3)CCOC

InChI

InChI=1S/C22H28N2O2/c1-18-6-3-4-9-21(18)20-8-5-7-19(16-20)17-23-11-10-22(25)24(13-12-23)14-15-26-2/h3-9,16H,10-15,17H2,1-2H3/p+1