4-[(3-methoxyphenyl)methyl]-1-[(4-methylsulfanylphenyl)methyl]-1,4-diazepan-1-ium-5-one

Systemtic Name: 4-[(3-methoxyphenyl)methyl]-1-[(4-methylsulfanylphenyl)methyl]-1,4-diazepan-1-ium-5-one Openeye Name: 4-[(3-methoxyphenyl)methyl]-1-[(4-methylsulfanylphenyl)methyl]-1,4-diazepan-1-ium-5-one CAS Name: 4-[(3-methoxyphenyl)methyl]-1-[[4-(methylthio)phenyl]methyl]-1,4-diazepan-1-ium-5-one IUPAC Name: 4-[(3-methoxyphenyl)methyl]-1-[(4-methylsulfanylphenyl)methyl]-1,4-diazepan-1-ium-5-one Traditional Name: 4-m-anisyl-1-[4-(methylthio)benzyl]-1,4-diazepan-1-ium-5-one Formula: C21H27N2O2S+ MolecularWeight: 371.51628

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Descriptors Computed from Structure

Canonical SMILES:

COC1=CC=CC(=C1)CN2CC[NH+](CCC2=O)CC3=CC=C(C=C3)SC

Isomeric SMILES

COC1=CC=CC(=C1)CN2CC[NH+](CCC2=O)CC3=CC=C(C=C3)SC

InChI

InChI=1S/C21H26N2O2S/c1-25-19-5-3-4-18(14-19)16-23-13-12-22(11-10-21(23)24)15-17-6-8-20(26-2)9-7-17/h3-9,14H,10-13,15-16H2,1-2H3/p+1