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2D Structure
Also known as: 7281-04-1, Benzalkonium bromide, Benzododecinium bromide, Sterinol, N-benzyl-n,n-dimethyldodecan-1-aminium bromide, Benzyldimethyldodecylammonium bromide
Molecular Formula
C21H38BrN
Molecular Weight
384.4  g/mol
InChI Key
KHSLHYAUZSPBIU-UHFFFAOYSA-M
FDA UNII
IRY12B2TQ6

1 2D Structure

2D Structure

2 Identification
2.1 Computed Descriptors
2.1.1 IUPAC Name
benzyl-dodecyl-dimethylazanium;bromide
2.1.2 InChI
InChI=1S/C21H38N.BrH/c1-4-5-6-7-8-9-10-11-12-16-19-22(2,3)20-21-17-14-13-15-18-21;/h13-15,17-18H,4-12,16,19-20H2,1-3H3;1H/q+1;/p-1
2.1.3 InChI Key
KHSLHYAUZSPBIU-UHFFFAOYSA-M
2.1.4 Canonical SMILES
CCCCCCCCCCCC[N+](C)(C)CC1=CC=CC=C1.[Br-]
2.2 Other Identifiers
2.2.1 UNII
IRY12B2TQ6
2.3 Synonyms
2.3.1 MeSH Synonyms

1. Adb-12

2. Ajatin

3. Benzododecinium

4. Benzyl Dimethyl Dodecyl Ammonium

5. Benzyldimethyldodecylammonium Bromide

6. Benzyldodecyldimethylammonium Chloride

7. Bzk-c12

8. Dimethyldodecylbenzylammonium

9. Dimethyldodecylbenzylammonium Bromide

10. Dimethyldodecylbenzylammonium Chloride

11. Dimethyldodecylbenzylammonium Maleate (2:1)

12. Dimethyldodecylbenzylammonium Nitrate

13. Dodecyldimethylbenzylammonium Chloride

14. Sterinol

2.3.2 Depositor-Supplied Synonyms

1. 7281-04-1

2. Benzalkonium Bromide

3. Benzododecinium Bromide

4. Sterinol

5. N-benzyl-n,n-dimethyldodecan-1-aminium Bromide

6. Benzyldimethyldodecylammonium Bromide

7. Bacfor Bl

8. Lauralkonium Bromide

9. Sinnoquat Bl 95

10. Benzenemethanaminium, N-dodecyl-n,n-dimethyl-, Bromide

11. 8043-47-8

12. N-dodecyl-n,n-dimethylbenzenemethanaminium Bromide

13. Benzyl-dodecyl-dimethylazanium;bromide

14. Dodecyl Dimethyl Benzyl Ammonium Bromide

15. Dimethyl Laurylbenzene Ammonium Bromide

16. Iry12b2tq6

17. Ammonium, Benzyldodecyldimethyl-, Bromide

18. Ajatin

19. Dsstox_cid_28624

20. Dsstox_rid_82894

21. Dsstox_gsid_48698

22. Sinnoquat Bl 80

23. Cas-7281-04-1

24. Ammonyl Br 1244

25. Benzododecinium Bromatum

26. Caswell No. 416b

27. Ncgc00164245-02

28. Einecs 230-698-4

29. Mfcd00011768

30. Epa Pesticide Chemical Code 069123

31. Benzododecinium Bromure

32. Unii-iry12b2tq6

33. Bromek Dwumetylolaurylobenzyloamoniowy [polish]

34. Benzalkonium Bromide (c12)

35. 91080-29-4

36. Schembl119589

37. Chembl2355417

38. Dtxsid4048698

39. Chebi:167207

40. Lauralkonium Bromide [inci]

41. Dimethyldodecylbenzylammonium Bromide

42. Benzododecinium Bromide [ii]

43. Tox21_113091

44. Benzyl-dodecyldimethylammonium Bromide

45. Bromek Dwumetylolaurylobenzyloamoniowy

46. Akos015891185

47. Tox21_113091_1

48. Benzododecinium Bromide [mart.]

49. Benzododecinium Bromide [who-dd]

50. Ncgc00164245-03

51. Bs-44064

52. Db-056433

53. B3748

54. Benzyl(dodecyl)dimethylazanium Bromide

55. Cs-0152236

56. Ft-0733931

57. N-benzyl-n,n-dimethyldodecan-1-aminiumbromide

58. D87631

59. N-benzyl-n,n-dimethyldodecan-1-amonium Bromide

60. N-benzyl-n,n-dimethyldodecan-1-ammonium Bromide

61. Q-200699

62. Q4890794

63. Benzalkonium Bromide Dimethyl Benzyl Lauryl Ammonium Bromide

64. Benzenemethanaminium, N-dodecyl-n,n-dimethyl-, Bromide (1:1)

2.4 Create Date
2005-08-08
3 Chemical and Physical Properties
Molecular Weight 384.4 g/mol
Molecular Formula C21H38BrN
Hydrogen Bond Donor Count0
Hydrogen Bond Acceptor Count1
Rotatable Bond Count13
Exact Mass383.21876 g/mol
Monoisotopic Mass383.21876 g/mol
Topological Polar Surface Area0 Ų
Heavy Atom Count23
Formal Charge0
Complexity240
Isotope Atom Count0
Defined Atom Stereocenter Count0
Undefined Atom Stereocenter Count0
Defined Bond Stereocenter Count0
Undefined Bond Stereocenter Count0
Covalently Bonded Unit Count2
4 Pharmacology and Biochemistry
4.1 MeSH Pharmacological Classification

Disinfectants

Substances used on inanimate objects that destroy harmful microorganisms or inhibit their activity. Disinfectants are classed as complete, destroying SPORES as well as vegetative forms of microorganisms, or incomplete, destroying only vegetative forms of the organisms. They are distinguished from ANTISEPTICS, which are local anti-infective agents used on humans and other animals. (From Hawley's Condensed Chemical Dictionary, 11th ed) (See all compounds classified as Disinfectants.)


Anti-Infective Agents, Local

Substances used on humans and other animals that destroy harmful microorganisms or inhibit their activity. They are distinguished from DISINFECTANTS, which are used on inanimate objects. (See all compounds classified as Anti-Infective Agents, Local.)