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    Otilonium Bromide

    ACTIVE PHARMA INGREDIENTS

    INTERMEDIATES

    FINISHED DOSAGE FORMULATIONS

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    2D Structure
    Also known as: 26095-59-0, Octylonium bromide, Otilonium (bromide), Sp63, Doralin, Spasmoctyl 40
    Molecular Formula
    C29H43BrN2O4
    Molecular Weight
    563.6  g/mol
    InChI Key
    VWZPIJGXYWHBOW-UHFFFAOYSA-N
    FDA UNII
    21HN3N72PV
    1 2D Structure

    2D Structure

    2 Identification
    2.1 Computed Descriptors
    2.1.1 IUPAC Name
    diethyl-methyl-[2-[4-[(2-octoxybenzoyl)amino]benzoyl]oxyethyl]azanium;bromide
    2.1.2 InChI
    InChI=1S/C29H42N2O4.BrH/c1-5-8-9-10-11-14-22-34-27-16-13-12-15-26(27)28(32)30-25-19-17-24(18-20-25)29(33)35-23-21-31(4,6-2)7-3;/h12-13,15-20H,5-11,14,21-23H2,1-4H3;1H
    2.1.3 InChI Key
    VWZPIJGXYWHBOW-UHFFFAOYSA-N
    2.1.4 Canonical SMILES
    CCCCCCCCOC1=CC=CC=C1C(=O)NC2=CC=C(C=C2)C(=O)OCC[N+](C)(CC)CC.[Br-]
    2.2 Other Identifiers
    2.2.1 UNII
    21HN3N72PV
    2.3 Synonyms
    2.3.1 MeSH Synonyms

    1. N-diethylmethylammoniummethyl-p-(2-(n-octyloxy)benzoyl)aminobenzoate Bromide

    2. Octylonium

    3. Octylonium Bromide

    4. Octylonium Iodide

    5. Spasmomen

    2.3.2 Depositor-Supplied Synonyms

    1. 26095-59-0

    2. Octylonium Bromide

    3. Otilonium (bromide)

    4. Sp63

    5. Doralin

    6. Spasmoctyl 40

    7. 21hn3n72pv

    8. Spasmomen

    9. Sp-63

    10. Otilonium Bromide (inn)

    11. Diethyl(2-hydroxyethyl)methylammonium Bromide P-(o-(octyloxy)benzamido)-benzoate

    12. Diethyl-methyl-[2-[4-[(2-octoxybenzoyl)amino]benzoyl]oxyethyl]azanium;bromide

    13. Dsstox_cid_26357

    14. Dsstox_rid_81559

    15. Dsstox_gsid_46357

    16. Otilonium Bromide [inn]

    17. Otilonii Bromidum

    18. Ottilonio Bromuro

    19. N,n-diethyl-n-methyl-2-(4-(2-(octyloxy)benzamido)benzoyloxy)ethanaminium Bromide

    20. Ottilonio Bromuro [italian]

    21. Bromure D'otilonium

    22. Bromuro De Otilonio

    23. Otilonium Bromide [inn:ban]

    24. Cas-26095-59-0

    25. Otilonii Bromidum [inn-latin]

    26. Bromure D'otilonium [inn-french]

    27. Bromuro De Otilonio [inn-spanish]

    28. Ncgc00163507-01

    29. Einecs 247-457-4

    30. Unii-21hn3n72pv

    31. Octylonium Bromide;sp63

    32. Diethyl(2-hydroxyethyl)methylammonium Bromide P-(o-(octyloxy)benzamido)benzoate

    33. Ethanaminium, N,n-diethyl-n-methyl-2-((4-((2-(octyloxy)benzoyl)amino)benzoyl)oxy)-, Bromide

    34. Mls006011208

    35. Schembl109554

    36. Otilonium Bromide [mi]

    37. Chembl2103773

    38. Dtxsid0046357

    39. Hy-b0499a

    40. Otilonium Bromide [mart.]

    41. Hms3651l16

    42. Hms3885i05

    43. Otilonium Bromide [who-dd]

    44. Bcp09737

    45. Tox21_112059

    46. Mfcd00211142

    47. Otilonium Bromide, >=98% (hplc)

    48. S3047

    49. Akos015833077

    50. Tox21_112059_1

    51. Ccg-270064

    52. Ks-1278

    53. Ammonium, Diethyl(2-hydroxyethyl)methyl-, Bromide, P-(o-(octyloxy)benzamido)benzoate

    54. N,n-diethyl-n-methyl-2-((4-(2-(octyloxy)benzamido)benzoyl)oxy)ethan-1-aminium Bromide

    55. N,n-diethyl-n-methyl-2-((4-(2-(octyloxy)benzamido)benzoyl)oxy)ethanaminium Bromide

    56. Ncgc00163507-03

    57. Ethanaminium, N,n-diethyl-n-methyl-2-[[4-[[2-(octyloxy)benzoyl]amino]benzoyl]oxy]-, Bromide (1:1)

    58. Smr004702974

    59. Ft-0630523

    60. Sw219209-1

    61. D07083

    62. Q920900

    63. J-016250

    64. J-523842

    2.4 Create Date
    2005-08-08
    3 Chemical and Physical Properties
    Molecular Weight 563.6 g/mol
    Molecular Formula C29H43BrN2O4
    Hydrogen Bond Donor Count1
    Hydrogen Bond Acceptor Count5
    Rotatable Bond Count17
    Exact Mass562.24062 g/mol
    Monoisotopic Mass562.24062 g/mol
    Topological Polar Surface Area64.6 Ų
    Heavy Atom Count36
    Formal Charge0
    Complexity600
    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

    Muscarinic Antagonists

    Drugs that bind to but do not activate MUSCARINIC RECEPTORS, thereby blocking the actions of endogenous ACETYLCHOLINE or exogenous agonists. Muscarinic antagonists have widespread effects including actions on the iris and ciliary muscle of the eye, the heart and blood vessels, secretions of the respiratory tract, GI system, and salivary glands, GI motility, urinary bladder tone, and the central nervous system. (See all compounds classified as Muscarinic Antagonists.)

    Calcium Channel Blockers

    A class of drugs that act by selective inhibition of calcium influx through cellular membranes. (See all compounds classified as Calcium Channel Blockers.)

    Gastrointestinal Agents

    Drugs used for their effects on the gastrointestinal system, as to control gastric acidity, regulate gastrointestinal motility and water flow, and improve digestion. (See all compounds classified as Gastrointestinal Agents.)

    Parasympatholytics

    Agents that inhibit the actions of the parasympathetic nervous system. The major group of drugs used therapeutically for this purpose is the MUSCARINIC ANTAGONISTS. (See all compounds classified as Parasympatholytics.)

    4.2 ATC Code

    A03AB06

    S76 | LUXPHARMA | Pharmaceuticals Marketed in Luxembourg | Pharmaceuticals marketed in Luxembourg, as published by d'Gesondheetskeess (CNS, la caisse nationale de sante, www.cns.lu), mapped by name to structures using CompTox by R. Singh et al. (in prep.). List downloaded from https://cns.public.lu/en/legislations/textes-coordonnes/liste-med-comm.html. Dataset DOI:10.5281/zenodo.4587355

    A - Alimentary tract and metabolism

    A03 - Drugs for functional gastrointestinal disorders

    A03A - Drugs for functional gastrointestinal disorders

    A03AB - Synthetic anticholinergics, quaternary ammonium compounds

    A03AB06 - Otilonium bromide