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ACTIVE PHARMA INGREDIENTS

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Synopsis

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Chemistry

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Also known as: 5137-55-3, Aliquat 336, Trioctylmethylammonium chloride, Tomac, 63393-96-4, Capriquat

Molecular Formula

C₂₅H₅₄ClN

Molecular Weight

404.2 g/mol

InChI Key

XKBGEWXEAPTVCK-UHFFFAOYSA-M

FDA UNII

07Q8S2MJ6A

1 2D Structure

Methyltricaprylylammonium Chloride

2 Identification

2.1 Computed Descriptors

2.1.1 IUPAC Name

methyl(trioctyl)azanium;chloride

2.1.2 InChI

InChI=1S/C25H54N.ClH/c1-5-8-11-14-17-20-23-26(4,24-21-18-15-12-9-6-2)25-22-19-16-13-10-7-3;/h5-25H2,1-4H3;1H/q+1;/p-1

2.1.3 InChI Key

XKBGEWXEAPTVCK-UHFFFAOYSA-M

2.1.4 Canonical SMILES

CCCCCCCC[N+](C)(CCCCCCCC)CCCCCCCC.[Cl-]

2.2 Other Identifiers

2.2.1 UNII

07Q8S2MJ6A

2.3 Synonyms

2.3.1 MeSH Synonyms

1. Aliquat 336

2. Capriquat

3. Methyltricaprylylammonium

4. Methyltricaprylylammonium Chloride

5. Mtoatfa Cpd

6. Tomac Salt

7. Tricaprylylmethylammonium

8. Trioctylmethylammonium

9. Trioctylmethylammonium Chloride

10. Trioctylmethylammonium Iodide

11. Trioctylmethylammonium Trifluoroacetate

2.3.2 Depositor-Supplied Synonyms

1. 5137-55-3

2. Aliquat 336

3. Trioctylmethylammonium Chloride

4. Tomac

5. 63393-96-4

6. Capriquat

7. Methyl Trioctyl Ammonium Chloride

8. Methyltricaprylylammonium Chloride

9. Tricaprylmethylammonium Chloride

10. Tricaprylylmethylammonium Chloride

11. Trioctyl Methyl Ammonium Chloride

12. Trioctylmonomethylammonium Chloride

13. N-methyl-n,n-dioctyloctan-1-aminium Chloride

14. N-methyl-n,n-dioctyl-1-octanaminium Chloride

15. 1-octanaminium, N-methyl-n,n-dioctyl-, Chloride

16. Methyltri-n-octylammonium Chloride

17. Aliquat-336

18. Ammonium, Methyltrioctyl-, Chloride

19. Tri-n-octylmethylammonium Chloride

20. Tricaprylyl Methyl Ammonium Chloride

21. Methyltrioctylammoniumchloride

22. 07q8s2mj6a

23. Chebi:75286

24. Nsc-61369

25. Tomac 75; Tri-n-octylmethylammonium Chloride

26. 1-octanaminium, N-methyl-n,n-dioctyl-, Chloride (1:1)

27. Starks' Catalyst

28. Aliquat(r) 336

29. Einecs 225-896-2

30. Nsc 61369

31. Unii-07q8s2mj6a

32. Starks Catalyst

33. Trioctylmethyl Ammonium Chloride

34. Methyl(trioctyl)azanium Chloride

35. Aliquart 336

36. Aliquat 128

37. Aliquattm 336

38. Adogen-464

39. Aliquat? 336

40. Methyl-trioctyl-azanium

41. Tomac 75

42. Trioctylmethylammoniumchloride

43. Dsstox_cid_24487

44. Dsstox_rid_80263

45. Adogen(r)464

46. Dsstox_gsid_44487

47. N-methyl-n, Chloride

48. Schembl108549

49. Methyl Trioctylammonium Chloride

50. Methyl-trioctylammonium Chloride

51. Trioctyl Methylammonium Chloride

52. Tricapryl-methylammonium Chloride

53. Chembl3188519

54. Dtxsid1044487

55. Methyl(trioctyl)ammonium Chloride

56. Methyl-tri-octylammonium Chloride

57. Methyl -trioctyl-ammonium Chloride

58. Nsc61369

59. Quaternary Ammonium Compounds, Tri-c8-10-alkylmethyl, Chlorides

60. Tox21_302198

61. 1-octanaminium,n-dioctyl-, Chloride

62. Mfcd00011862

63. Wln: 8k8&8&1 &g

64. Akos015902686

65. Cs-w020733

66. Ncgc00255776-01

67. Cs-17393

68. Da-17487

69. N-methyl-n,n-dioctyl Octanaminiumchloride

70. Cas-5137-55-3

71. Db-050397

72. Ft-0621928

73. Ft-0635557

74. N-methyl-n,n-dioctyloctan-1-aminiumchloride

75. T0826

76. T1365

77. D78005

78. Methyltrioctylammonium Chloride, >=97.0% (at)

79. N--methyl-n,n--dioctyl-1-octanaminium Chloride

80. N-methyl-n,n,n-trioctylammonium Chloride

81. A828561

82. Q4726852

83. F0001-1342

84. Tricaprylylmethylammonium Chloride, Mixture Of C8-c10 C8 Is Dominant

2.4 Create Date

2005-07-19

3 Chemical and Physical Properties

Molecular Formula	C₂₅H₅₄ClN
Molecular Weight	404.2 g/mol
Hydrogen Bond Donor Count	0
Hydrogen Bond Acceptor Count	1
Rotatable Bond Count	21
Exact Mass	403.3944784 g/mol
Monoisotopic Mass	403.3944784 g/mol
Topological Polar Surface Area	0 Å²
Heavy Atom Count	27
Formal Charge	0
Complexity	220
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