1-methyl-4-[(4-methylsulfanylphenyl)methyl]-1,4-diazepane-1,4-diium

Systemtic Name: 1-methyl-4-[(4-methylsulfanylphenyl)methyl]-1,4-diazepane-1,4-diium Openeye Name: 1-methyl-4-[(4-methylsulfanylphenyl)methyl]-1,4-diazepane-1,4-diium CAS Name: 1-methyl-4-[[4-(methylthio)phenyl]methyl]-1,4-diazepane-1,4-diium IUPAC Name: 1-methyl-4-[(4-methylsulfanylphenyl)methyl]-1,4-diazepane-1,4-diium Traditional Name: 1-methyl-4-[4-(methylthio)benzyl]-1,4-diazepane-1,4-diium Formula: C14H24N2S+2 MolecularWeight: 252.41876

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Descriptors Computed from Structure

Canonical SMILES:

C[NH+]1CCC[NH+](CC1)CC2=CC=C(C=C2)SC

Isomeric SMILES

C[NH+]1CCC[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+2