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    Hexocyclium

    FINISHED DOSAGE FORMULATIONS

    PharmaCompass
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    2D Structure
    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

    2D Structure

    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 Weight 428.6 g/mol
    Molecular Formula C21H36N2O5S
    Hydrogen Bond Donor Count1
    Hydrogen Bond Acceptor Count6
    Rotatable Bond Count4
    Exact Mass428.23449343 g/mol
    Monoisotopic Mass428.23449343 g/mol
    Topological Polar Surface Area98.3 Ų
    Heavy Atom Count29
    Formal Charge0
    Complexity453
    Isotope Atom Count0
    Defined Atom Stereocenter Count0
    Undefined Atom Stereocenter Count1
    Defined Bond Stereocenter Count0
    Undefined Bond Stereocenter Count0
    Covalently Bonded Unit Count2