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Chemistry

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Also known as: 138-32-9, Cetyltrimethylammonium p-toluenesulfonate, Hexadecyltrimethylammonium p-toluenesulfonate, 1-hexadecanaminium, n,n,n-trimethyl-, 4-methylbenzenesulfonate (1:1), N,n,n-trimethylhexadecan-1-aminium 4-methylbenzenesulfonate, Cetyltrimethylammonium tosylate

Molecular Formula

C₂₆H₄₉NO₃S

Molecular Weight

455.7 g/mol

InChI Key

MZMRZONIDDFOGF-UHFFFAOYSA-M

FDA UNII

1P489GK6AR

1 2D Structure

Cetrimonium Tosylate

2 Identification

2.1 Computed Descriptors

2.1.1 IUPAC Name

hexadecyl(trimethyl)azanium;4-methylbenzenesulfonate

2.1.2 InChI

InChI=1S/C19H42N.C7H8O3S/c1-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20(2,3)4;1-6-2-4-7(5-3-6)11(8,9)10/h5-19H2,1-4H3;2-5H,1H3,(H,8,9,10)/q+1;/p-1

2.1.3 InChI Key

MZMRZONIDDFOGF-UHFFFAOYSA-M

2.1.4 Canonical SMILES

CCCCCCCCCCCCCCCC[N+](C)(C)C.CC1=CC=C(C=C1)S(=O)(=O)[O-]

2.2 Other Identifiers

2.2.1 UNII

1P489GK6AR

2.3 Synonyms

2.3.1 MeSH Synonyms

1. Cetyltrimethylammonium P-toluenesulfonate

2. Cetyltrimethylammonium Tosylate

3. Trimethylcetylammonium P-toluenesulfonate

2.3.2 Depositor-Supplied Synonyms

1. 138-32-9

2. Cetyltrimethylammonium P-toluenesulfonate

3. Hexadecyltrimethylammonium P-toluenesulfonate

4. 1-hexadecanaminium, N,n,n-trimethyl-, 4-methylbenzenesulfonate (1:1)

5. N,n,n-trimethylhexadecan-1-aminium 4-methylbenzenesulfonate

6. Cetyltrimethylammonium Tosylate

7. Hexadecyltrimethylammonium P-toluolsulfonate

8. Hexadecyltrimethylammonium Toluene-p-sulphonate

9. Trimethylcetylammonium P-toluenesulfonate

10. 1p489gk6ar

11. Hexadecyl(trimethyl)azanium;4-methylbenzenesulfonate

12. 1-hexadecanaminium, N,n,n-trimethyl-, Salt With 4-methylbenzenesulfonic Acid (1:1)

13. Cetats

14. Tricetol

15. Unii-1p489gk6ar

16. Sterilene (tn)

17. Cetrimonium Tosilate

18. Einecs 205-324-8

19. Mfcd00061383

20. Ctaotos

21. Quatrol

22. Schembl121980

23. Cetyl Trimethyl Ammonium Tosylate

24. Dtxsid50883325

25. Cetrimonium Tosylate [inci]

26. Cs-w011567

27. Hexadecyltrimethylammonium Tosylate

28. As-72449

29. Cetyl Trimethyl Ammonium P-toluene Sulfonate

30. Hexadecyltrimethylammonium P-tosylate

31. Ft-0751270

32. Cetyltrimethylammoniump-toluenesulfonate

33. Trimethylcetylammonium-p-toluolsulfonat

34. Cetyltrimethylammonium 4-toluenesulfonate

35. D07673

36. E73918

37. Hexadecyltrimethylammonium Para-toluenesulfonate

38. Trimethyl Cetyl Ammonium P-toluenesulfonate

39. Hexadecyltrimethylazanium 4-methylbenzene-1-sulfonate

40. J-007118

41. Q27252704

42. Ammonium, Hexadecyltrimethyl-, P-toluenesulfonate

43. Cetyltrimethylammonium P-toluenesulfonate [who-dd]

44. Cetrimonium Bromide P-toluenesulfonate Analog [mi]

45. N,n,n-trimethylhexadecan-1-aminium4-methylbenzenesulfonate

46. N,n,n-trimethyl-1-hexadecanaminium Salt With 4-methylbenzenesulfonic Acid

47. N,n,n-trimethyl-1-hexadecanaminium, Salt With 4-methylbenzenesulfonic Acid (1:1)

2.4 Create Date

2006-10-25

3 Chemical and Physical Properties

Molecular Formula	C₂₆H₄₉NO₃S
Molecular Weight	455.7 g/mol
Hydrogen Bond Donor Count	0
Hydrogen Bond Acceptor Count	3
Rotatable Bond Count	15
Exact Mass	455.34331560 g/mol
Monoisotopic Mass	455.34331560 g/mol
Topological Polar Surface Area	65.6 Å²
Heavy Atom Count	31
Formal Charge	0
Complexity	374
Isotope Atom Count	0
Defined Atom Stereocenter Count	0
Undefined Atom Stereocenter Count	0
Defined Bond Stereocenter Count	0
Undefined Bond Stereocenter Count	0
Covalently Bonded Unit Count	2

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