3-dodecyl-2-methylsulfanyl-1,3-benzothiazol-3-ium; methyl sulfate

Systemtic Name: 3-dodecyl-2-methylsulfanyl-1,3-benzothiazol-3-ium; methyl sulfate Openeye Name: 3-dodecyl-2-methylsulfanyl-1,3-benzothiazol-3-ium; methyl sulfate CAS Name: 3-dodecyl-2-(methylthio)-1,3-benzothiazol-3-ium; methyl sulfate IUPAC Name: 3-dodecyl-2-methylsulfanyl-1,3-benzothiazol-3-ium; methyl sulfate Traditional Name: 3-lauryl-2-(methylthio)-1,3-benzothiazol-3-ium; methyl sulfate Formula: C21H35NO4S3 MolecularWeight: 461.7019

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Descriptors Computed from Structure

Canonical SMILES:

CCCCCCCCCCCC[N+]1=C(SC2=CC=CC=C21)SC.COS(=O)(=O)[O-]

Isomeric SMILES

CCCCCCCCCCCC[N+]1=C(SC2=CC=CC=C21)SC.COS(=O)(=O)[O-]

InChI

InChI=1S/C20H32NS2.CH4O4S/c1-3-4-5-6-7-8-9-10-11-14-17-21-18-15-12-13-16-19(18)23-20(21)22-2;1-5-6(2,3)4/h12-13,15-16H,3-11,14,17H2,1-2H3;1H3,(H,2,3,4)/q+1;/p-1