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Octylonium

Octylonium

Synopsis, Chemistry

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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

Octylonium

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 Formula	C₂₉H₄₃BrN₂O₄
Molecular Weight	563.6 g/mol
Hydrogen Bond Donor Count	1
Hydrogen Bond Acceptor Count	5
Rotatable Bond Count	17
Exact Mass	562.24062 g/mol
Monoisotopic Mass	562.24062 g/mol
Topological Polar Surface Area	64.6 Å²
Heavy Atom Count	36
Formal Charge	0
Complexity	600
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

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