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MolPort-001-768-551

MolPort-001-768-551

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Also known as: 1218-35-5, Xylometazoline hcl, Xylometazoline (hydrochloride), 2-(4-tert-butyl-2,6-dimethylbenzyl)-2-imidazoline hydrochloride, Neo-synephrine ii, Otrivin hydrochloride

Molecular Formula

C₁₆H₂₅ClN₂

Molecular Weight

280.83 g/mol

InChI Key

YGWFCQYETHJKNX-UHFFFAOYSA-N

FDA UNII

X5S84033NZ

1 2D Structure

MolPort-001-768-551

2 Identification

2.1 Computed Descriptors

2.1.1 IUPAC Name

2-[(4-tert-butyl-2,6-dimethylphenyl)methyl]-4,5-dihydro-1H-imidazole;hydrochloride

2.1.2 InChI

InChI=1S/C16H24N2.ClH/c1-11-8-13(16(3,4)5)9-12(2)14(11)10-15-17-6-7-18-15;/h8-9H,6-7,10H2,1-5H3,(H,17,18);1H

2.1.3 InChI Key

YGWFCQYETHJKNX-UHFFFAOYSA-N

2.1.4 Canonical SMILES

CC1=CC(=CC(=C1CC2=NCCN2)C)C(C)(C)C.Cl

2.2 Other Identifiers

2.2.1 UNII

X5S84033NZ

2.3 Synonyms

2.3.1 MeSH Synonyms

1. 2-(4'-tert-butyl-2',6'-dimethylphenylmethyl)imidazoline

2. Amidrin

3. Balkis

4. Chlorohist-la

5. Decongest

6. Espa-rhin

7. Gelonasal

8. Idasal

9. Idril N

10. Imidin

11. Nasan

12. Nasengel Al

13. Nasengel Ratiopharm

14. Nasenspray Al

15. Nasenspray Ratiopharm

16. Nasentropfen Al

17. Nasentropfen Ratiopharm

18. Novorin

19. Otradrops

20. Otraspray

21. Otriven

22. Otrivin

23. Otrivin Mentol

24. Rapako

25. Schnupfen Endrine

26. Snup

27. Stas

28. Xylometazoline

29. Xylometazoline Monohydrochloride

2.3.2 Depositor-Supplied Synonyms

1. 1218-35-5

2. Xylometazoline Hcl

3. Xylometazoline (hydrochloride)

4. 2-(4-tert-butyl-2,6-dimethylbenzyl)-2-imidazoline Hydrochloride

5. Neo-synephrine Ii

6. Otrivin Hydrochloride

7. Nsc-757378

8. Mls000069695

9. Smr000058526

10. 2-(4-(tert-butyl)-2,6-dimethylbenzyl)-4,5-dihydro-1h-imidazole Hydrochloride

11. Dsstox_cid_25223

12. Dsstox_rid_80760

13. Dsstox_gsid_45223

14. 1h-imidazole, 2-[[4-(1,1-dimethylethyl)-2,6-dimethylphenyl]methyl]-4,5-dihydro-, Hydrochloride (1:1)

15. 2-(4-tert-butyl-2,6-dimethylbenzyl)-4,5-dihydro-1h-imidazole Hydrochloride

16. X5s84033nz

17. Xylometazoline Hydrochloride (usp)

18. 2-(4-tert-butyl-2,6-dimethylbenzyl)-2-imidazoline Monohydrochloride

19. 2-[(4-tert-butyl-2,6-dimethylphenyl)methyl]-4,5-dihydro-1h-imidazole;hydrochloride

20. Sr-01000000230

21. Ncgc00016101-02

22. Cas-1218-35-5

23. Mfcd00238707

24. Prestwick_574

25. Opera_id_1744

26. Neo-synephrine Ii (tn)

27. Schembl41837

28. Mls001076518

29. Spectrum1500614

30. Chembl1256400

31. Dtxsid3045223

32. Regid_for_cid_5282386

33. Hms1568n07

34. Hms1921k09

35. Pharmakon1600-01500614

36. Xylometazoline Hydrochloride ,(s)

37. Bcp22148

38. Hy-b0475

39. Tox21_110305

40. Tox21_501269

41. Ccg-39900

42. Nsc757378

43. S2576

44. Akos015895456

45. Tox21_110305_1

46. Ac-8301

47. Ks-5144

48. Lp01269

49. Ncgc00016101-10

50. Ncgc00094506-01

51. Ncgc00094506-02

52. Ncgc00094506-03

53. Ncgc00094506-04

54. Ncgc00094506-05

55. Ncgc00261954-01

56. Xylometazoline Hydrochloride [mi]

57. Xylometazoline Hydrochloride [mart.]

58. Xylometazoline Hydrochloride [vandf]

59. Eu-0101269

60. Ft-0603554

61. Sw196748-3

62. X0063

63. Xylometazoline Hydrochloride [usp-rs]

64. Xylometazoline Hydrochloride [who-dd]

65. D00757

66. X 6000

67. Xylometazoline Hydrochloride, Analytical Standard

68. 218x355

69. A804796

70. Xylometazoline Hydrochloride [ep Monograph]

71. J-004686

72. Sr-01000000230-2

73. Sr-01000000230-7

74. Xylometazoline Hydrochloride [usp Monograph]

75. Q27293585

76. Xylometazoline Hydrochloride, British Pharmacopoeia (bp) Reference Standard

77. Xylometazoline Hydrochloride, European Pharmacopoeia (ep) Reference Standard

78. Xylometazoline Hydrochloride, Pharmaceutical Secondary Standard; Certified Reference Material

79. Xylometazoline Hydrochloride, United States Pharmacopeia (usp) Reference Standard

2.4 Create Date

2005-10-11

3 Chemical and Physical Properties

Molecular Formula	C₁₆H₂₅ClN₂
Molecular Weight	280.83 g/mol
Hydrogen Bond Donor Count	2
Hydrogen Bond Acceptor Count	1
Rotatable Bond Count	3
Exact Mass	280.1706265 g/mol
Monoisotopic Mass	280.1706265 g/mol
Topological Polar Surface Area	24.4 Å²
Heavy Atom Count	19
Formal Charge	0
Complexity	302
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

Nasal Decongestants

Drugs designed to treat inflammation of the nasal passages, generally the result of an infection (more often than not the common cold) or an allergy related condition, e.g., hay fever. The inflammation involves swelling of the mucous membrane that lines the nasal passages and results in inordinate mucus production. The primary class of nasal decongestants are vasoconstrictor agents. (From PharmAssist, The Family Guide to Health and Medicine, 1993) (See all compounds classified as Nasal Decongestants.)