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1 FDF Dossiers, 1 FDA Orange Book

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1 FDA Orange Book

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Chemistry

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Also known as: Tral, 115-63-9, Hexocyclium methylsulfate, Hexocyclium methyl sulfate, Traline, Hexocyclium methylsulphate

Molecular Formula

C₂₁H₃₆N₂O₅S

Molecular Weight

428.6 g/mol

InChI Key

NSILVESQCSUIAJ-UHFFFAOYSA-M

FDA UNII

84OPZ2Q0VB

1 2D Structure

Hexocyclium

2 Identification

2.1 Computed Descriptors

2.1.1 IUPAC Name

1-cyclohexyl-2-(4,4-dimethylpiperazin-4-ium-1-yl)-1-phenylethanol;methyl sulfate

2.1.2 InChI

InChI=1S/C20H33N2O.CH4O4S/c1-22(2)15-13-21(14-16-22)17-20(23,18-9-5-3-6-10-18)19-11-7-4-8-12-19;1-5-6(2,3)4/h3,5-6,9-10,19,23H,4,7-8,11-17H2,1-2H3;1H3,(H,2,3,4)/q+1;/p-1

2.1.3 InChI Key

NSILVESQCSUIAJ-UHFFFAOYSA-M

2.1.4 Canonical SMILES

C[N+]1(CCN(CC1)CC(C2CCCCC2)(C3=CC=CC=C3)O)C.COS(=O)(=O)[O-]

2.2 Other Identifiers

2.2.1 UNII

84OPZ2Q0VB

2.3 Synonyms

2.3.1 MeSH Synonyms

1. Hexociclium

2. Hexocyclium

3. Hexocyclium Methylsulfate

2.3.2 Depositor-Supplied Synonyms

1. Tral

2. 115-63-9

3. Hexocyclium Methylsulfate

4. Hexocyclium Methyl Sulfate

5. Traline

6. Hexocyclium Methylsulphate

7. Hexacyclium Methyl Sulfate

8. Hexocyclium Methosulfate

9. Ab 803

10. Hexocyclium Metilsulfate [inn]

11. Hexocyclium Metilsulphate

12. Nsc-30256

13. 84opz2q0vb

14. 4-(beta-cyclohexyl-beta-hydroxyphenethyl)-1,1-dimethylpiperazinum Methylsulfate

15. Oxoamyl Salicylate

16. 4-(2-cyclohexyl-2-hydroxy-2-phenylethyl)-1,1-dimethylpiperazin-1-ium Methyl Sulfate

17. Hexocyclium (van)

18. Hexocyclium Metilsulfate (inn)

19. 4-(2-cyclohexyl-2-hydroxy-2-phenylethyl)-1,1-dimethylpiperazinium

20. 1-cyclohexyl-2-(4,4-dimethylpiperazin-4-ium-1-yl)-1-phenylethanol;hydrogen Sulfate

21. 1-cyclohexyl-2-(4,4-dimethylpiperazin-4-ium-1-yl)-1-phenylethanol;methyl Sulfate

22. Hexocyclii Metilsulfas

23. Hexocyclii Metilsulfas [inn-latin]

24. Metilsulfato De Hexociclo

25. Einecs 204-097-2

26. Metilsulfate D'hexocyclium

27. Nsc 30256

28. Unii-84opz2q0vb

29. Metilsulfate D'hexocyclium [inn-french]

30. Metilsulfato De Hexociclo [inn-spanish]

31. Hexocyclium (tral)

32. Hexocycliummetilsulfat

33. Hexocycliummetilsulfate

34. Tral (tn)

35. Ncgc00182972-01

36. Dsstox_cid_3123

37. 4-(beta-cyclohexyl-beta-hydroxyphenethyl)-1,1-dimethylpiperazinium Methylsulfate

38. Dsstox_rid_76883

39. N-(beta-cyclohexyl-beta-hydroxy-beta-phenylethyl)-n'-methylpiperazine Dimethylsulfate

40. Piperazinium, 4-(2-cyclohexyl-2-hydroxy-2-phenylethyl)-1,1-dimethyl-, Methyl Sulfate (salt)

41. Dsstox_gsid_23123

42. Schembl25730

43. Chebi:5708

44. Chembl1626570

45. Dtxsid4023123

46. Nsc30256

47. Tox21_113224

48. Hexocyclium Methyl Sulfate [mi]

49. Hexocyclium Metilsulfate [mart.]

50. Piperazinium, 4-(beta-cyclohexyl-beta-hydroxyphenethyl)-1,1-dimethyl-, Methyl Sulfate

51. Hexocyclium Methylsulfate [vandf]

52. Hexocyclium Metilsulfate [who-dd]

53. Piperazinium,1-dimethyl-, Methyl Sulfate

54. Cas-115-63-9

55. D01003

56. Hexocyclium Methylsulfate [orange Book]

57. Piperazinium,1-dimethyl-, Methyl Sulfate (salt)

58. Q27269539

59. Wln: T6k Dntj A1 A1 Dxq1r&- Al6tj &wsqo1

60. 4-(.beta.-cyclohexyl-.beta.-hydroxyphenethyl)-1,1-dimethylpiperazinium Methyl Sulfate

61. 4-(.beta.-cyclohexyl-.beta.-hydroxyphenethyl)-1,1-dimethylpiperazinum Methylsulfate

62. 4-(.beta.-cyclohexyl-.beta.-hydroxyphenethyl)-1,1-dimethylpiperazinum Methylsulphate

63. N-(beta-cyclohexyl-beta-hydroxy-beta-phenyl-ethyl)-n'-methylpiperazine Methosulfate

2.4 Create Date

2005-03-27

3 Chemical and Physical Properties

Molecular Formula	C₂₁H₃₆N₂O₅S
Molecular Weight	428.6 g/mol
Hydrogen Bond Donor Count	1
Hydrogen Bond Acceptor Count	6
Rotatable Bond Count	4
Exact Mass	428.23449343 g/mol
Monoisotopic Mass	428.23449343 g/mol
Topological Polar Surface Area	98.3 Å²
Heavy Atom Count	29
Formal Charge	0
Complexity	453
Isotope Atom Count	0
Defined Atom Stereocenter Count	0
Undefined Atom Stereocenter Count	1
Defined Bond Stereocenter Count	0
Undefined Bond Stereocenter Count	0
Covalently Bonded Unit Count	2