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3-hexadecyl-2-(methylthio)benzothiazolium p-toluenesulfonate

View entire compound with spectra: 2 NMR, and 1 FTIR

3-hexadecyl-2-(methylthio)benzothiazolium p-toluenesulfonate
SpectraBase Compound ID 4FNrn49oJTG
InChI InChI=1S/C24H40NS2.C7H8O3S/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-18-21-25-22-19-16-17-20-23(22)27-24(25)26-2;1-6-2-4-7(5-3-6)11(8,9)10/h16-17,19-20H,3-15,18,21H2,1-2H3;2-5H,1H3,(H,8,9,10)/q+1;/p-1
InChIKey UVGBBNTUIFYOHT-UHFFFAOYSA-M
Mol Weight 577.9 g/mol
Molecular Formula C31H47NO3S3
Exact Mass 577.271808 g/mol

Transmission Infrared (IR) Spectrum

Transmission Infrared (IR) Spectrum

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SpectraBase Spectrum ID 5pXzNXlhHjo
Name 3-HEXADECYL-2-(METHYLTHIO)BENZOTHIAZOLIUM p-TOLUENESULFONATE
Source of Sample Aldrich Chemical Company, Inc., Milwaukee, Wisconsin
Catalog Number S63772
Copyright Copyright © 1980, 1981-2024 John Wiley & Sons, Inc. All Rights Reserved.
Formula C31H47NO3S3
InChI InChI=1S/C24H40NS2.C7H8O3S/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-18-21-25-22-19-16-17-20-23(22)27-24(25)26-2;1-6-2-4-7(5-3-6)11(8,9)10/h16-17,19-20H,3-15,18,21H2,1-2H3;2-5H,1H3,(H,8,9,10)/q+1;/p-1
InChIKey UVGBBNTUIFYOHT-UHFFFAOYSA-M
Molecular Weight 577.901001
Synonyms BENZOTHIAZOLIUM P-TOLUENESULFONATE, 3-HEXADECYL-2-/METHYLTHIO/-,
Technique KBr WAFER