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

Systemtic Name: 1-methyl-4-[(4-methylsulfanylphenyl)methyl]-1,4-diazepan-4-ium Openeye Name: 1-methyl-4-[(4-methylsulfanylphenyl)methyl]-1,4-diazepan-4-ium CAS Name: 1-methyl-4-[[4-(methylthio)phenyl]methyl]-1,4-diazepan-4-ium IUPAC Name: 1-methyl-4-[(4-methylsulfanylphenyl)methyl]-1,4-diazepan-4-ium Traditional Name: 1-methyl-4-[4-(methylthio)benzyl]-1,4-diazepan-4-ium Formula: C14H23N2S+ MolecularWeight: 251.41082

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Descriptors Computed from Structure

Canonical SMILES:

CN1CCC[NH+](CC1)CC2=CC=C(C=C2)SC

Isomeric SMILES

CN1CCC[NH+](CC1)CC2=CC=C(C=C2)SC

InChI

InChI=1S/C14H22N2S/c1-15-8-3-9-16(11-10-15)12-13-4-6-14(17-2)7-5-13/h4-7H,3,8-12H2,1-2H3/p+1