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

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

Click to see the large picture

Descriptors Computed from Structure

Canonical SMILES:

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

Isomeric SMILES

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

InChI

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