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ACTIVE PHARMA INGREDIENTS

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Synopsis

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Chemistry

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Also known as: 14866-33-2, Tetra-n-octylammonium bromide, Tetraoctyl ammonium bromide, Tetraoctylazanium bromide, Tetra(n-octyl)ammonium bromide, Tetraoctylazanium;bromide

Molecular Formula

C₃₂H₆₈BrN

Molecular Weight

546.8 g/mol

InChI Key

QBVXKDJEZKEASM-UHFFFAOYSA-M

FDA UNII

52QW29OWOC

1 2D Structure

Tetraoctylammonium Bromide

2 Identification

2.1 Computed Descriptors

2.1.1 IUPAC Name

tetraoctylazanium;bromide

2.1.2 InChI

InChI=1S/C32H68N.BrH/c1-5-9-13-17-21-25-29-33(30-26-22-18-14-10-6-2,31-27-23-19-15-11-7-3)32-28-24-20-16-12-8-4;/h5-32H2,1-4H3;1H/q+1;/p-1

2.1.3 InChI Key

QBVXKDJEZKEASM-UHFFFAOYSA-M

2.1.4 Canonical SMILES

CCCCCCCC[N+](CCCCCCCC)(CCCCCCCC)CCCCCCCC.[Br-]

2.2 Other Identifiers

2.2.1 UNII

52QW29OWOC

2.3 Synonyms

2.3.1 Depositor-Supplied Synonyms

1. 14866-33-2

2. Tetra-n-octylammonium Bromide

3. Tetraoctyl Ammonium Bromide

4. Tetraoctylazanium Bromide

5. Tetra(n-octyl)ammonium Bromide

6. Tetraoctylazanium;bromide

7. 1-octanaminium, N,n,n-trioctyl-, Bromide

8. Mfcd00011863

9. 52qw29owoc

10. Einecs 238-936-9

11. Unii-52qw29owoc

12. Toab

13. Tetraoctylammoniumbromide

14. Tetra-octylammonium Bromide

15. Tetra-n-octylammoniumbromide

16. Tetra Octyl Ammonium Bromide

17. Dsstox_cid_14042

18. Dsstox_rid_79108

19. Dsstox_gsid_34042

20. Schembl28062

21. Tetraoctylammonium Bromide Purum

22. Chembl1499545

23. Dtxsid7034042

24. Tox21_201028

25. Ac2624

26. Akos015833042

27. Ammonium, Tetraoctyl-, Bromide

28. Cs-w019360

29. Gs-3229

30. Jc10010

31. N,n,n-trioctyloctan-1-aminium Bromide

32. Ncgc00091022-01

33. Ncgc00258581-01

34. Sy010775

35. Cas-14866-33-2

36. Db-050368

37. Ft-0653960

38. T1603

39. A808797

40. Q7706628

41. W-108100

42. 1-octanaminium, N,n,n-trioctyl-, Bromide (1:1)

43. 1-octanaminium, N,n,n-trioctyl-, Bromide;n,n,n-trioctyl-1-octanaminiumbromide;tetra-n-octylammonium Bromide;tetraoctylammonium Bromide;tetraoctyl Ammonium Bromide

2.4 Create Date

2005-07-19

3 Chemical and Physical Properties

Molecular Formula	C₃₂H₆₈BrN
Molecular Weight	546.8 g/mol
Hydrogen Bond Donor Count	0
Hydrogen Bond Acceptor Count	1
Rotatable Bond Count	28
Exact Mass	545.45351 g/mol
Monoisotopic Mass	545.45351 g/mol
Topological Polar Surface Area	0 Å²
Heavy Atom Count	34
Formal Charge	0
Complexity	281
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