3-[[4-[1-(benzenecarbonothioylsulfanyl)ethyl]phenyl]methyl-dimethyl-azaniumyl]propane-1-sulfonate

Systemtic Name: 3-[[4-[1-(benzenecarbonothioylsulfanyl)ethyl]phenyl]methyl-dimethyl-azaniumyl]propane-1-sulfonate Openeye Name: 3-[[4-[1-(benzenecarbonothioylsulfanyl)ethyl]phenyl]methyl-dimethyl-ammonio]propane-1-sulfonate CAS Name: 3-[[4-[1-(benzenecarbonothioylthio)ethyl]phenyl]methyl-dimethylammonio]-1-propanesulfonate IUPAC Name: 3-[[4-[1-(benzenecarbonothioylsulfanyl)ethyl]phenyl]methyl-dimethylazaniumyl]propane-1-sulfonate Traditional Name: 3-[[4-[1-(benzenecarbonothioylthio)ethyl]benzyl]-dimethyl-ammonio]propane-1-sulfonate Formula: C21H27NO3S3 MolecularWeight: 437.63898

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Descriptors Computed from Structure

Canonical SMILES:

CC(C1=CC=C(C=C1)C[N+](C)(C)CCCS(=O)(=O)[O-])SC(=S)C2=CC=CC=C2

Isomeric SMILES

CC(C1=CC=C(C=C1)C[N+](C)(C)CCCS(=O)(=O)[O-])SC(=S)C2=CC=CC=C2

InChI

InChI=1S/C21H27NO3S3/c1-17(27-21(26)20-8-5-4-6-9-20)19-12-10-18(11-13-19)16-22(2,3)14-7-15-28(23,24)25/h4-6,8-13,17H,7,14-16H2,1-3H3