1-Ethyl-3-piperidyl benzilate methylbromide

Synopsis, Chemistry

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1-Ethyl-3-piperidyl benzilate methylbromide

Also known as: 125-51-9, Piptal, Piptalake, Piptil, Pipenzolate (bromide), Pipenzolate methylbromide

Molecular Formula

C₂₂H₂₈BrNO₃

Molecular Weight

434.4 g/mol

InChI Key

XEDCWWFPZMHXCM-UHFFFAOYSA-M

FDA UNII

JPX41DUS2B

1 2D Structure

1-Ethyl-3-piperidyl benzilate methylbromide

2 Identification

2.1 Computed Descriptors

2.1.1 IUPAC Name

(1-ethyl-1-methylpiperidin-1-ium-3-yl) 2-hydroxy-2,2-diphenylacetate;bromide

2.1.2 InChI

InChI=1S/C22H28NO3.BrH/c1-3-23(2)16-10-15-20(17-23)26-21(24)22(25,18-11-6-4-7-12-18)19-13-8-5-9-14-19;/h4-9,11-14,20,25H,3,10,15-17H2,1-2H3;1H/q+1;/p-1

2.1.3 InChI Key

XEDCWWFPZMHXCM-UHFFFAOYSA-M

2.1.4 Canonical SMILES

CC[N+]1(CCCC(C1)OC(=O)C(C2=CC=CC=C2)(C3=CC=CC=C3)O)C.[Br-]

2.2 Other Identifiers

2.2.1 UNII

JPX41DUS2B

2.3 Synonyms

2.3.1 MeSH Synonyms

1. 1-ethyl-3-hydroxy-1-methylpiperidinium Bromide Benzilate

2. An 1111

3. Ila-med

4. Pipenzolate

5. Piptal

2.3.2 Depositor-Supplied Synonyms

1. 125-51-9

2. Piptal

3. Piptalake

4. Piptil

5. Pipenzolate (bromide)

6. Pipenzolate Methylbromide

7. Nepb Br

8. Jb-323

9. Pipenzolate Methobromide

10. Pipenzolate Methyl Bromide

11. Pipenzolone Bromide

12. Nsc-4347

13. Jpx41dus2b

14. N-ethyl-3-piperidylbenzilate Methobromide

15. Mls000069572

16. 1-ethyl-3-piperidyl Benzilate Methylbromide

17. Benzilic Acid, 1-ethyl-3-piperidyl Ester Methylbromide

18. 1-ethyl-3-hydroxy-1-methyl-piperidinium Bromide Benzilate

19. Ncgc00094991-01

20. Smr000058823

21. Benzilic Acid, Ester With 1-ethyl-3-hydroxy-1-methylpiperidinium Bromide

22. Dsstox_cid_3480

23. Pipenzolate Bromide (inn)

24. (1-ethyl-1-methylpiperidin-1-ium-3-yl) 2-hydroxy-2,2-diphenylacetate;bromide

25. 1-ethyl-3-hydroxy-1-methylpiperidinium Bromide Benzilate

26. Dsstox_rid_77046

27. Dsstox_gsid_23480

28. Qpb

29. Pipenzolate Bromide [inn]

30. 1-ethyl-3-(2-hydroxy-2,2-diphenylacetoxy)-1-methyl-1-piperidinium Bromide

31. 1-ethyl-3-(2-hydroxy-2,2-diphenylacetoxy)-1-methylpiperidin-1-ium Bromide

32. Piptal (tablet)

33. Piperidinium, 1-ethyl-3-[(2-hydroxy-2,2-diphenylacetyl)oxy]-1-methyl-, Bromide (1:1)

34. Pipenzolato Bromuro

35. Pipenzolati Bromidum

36. Bromure De Pipenzolate

37. Bromuro De Pipenzolato

38. Sr-01000003111

39. Unii-jpx41dus2b

40. Pipenzolato Bromuro [dcit]

41. Piptal, Tablet

42. Pipenzolate Bromide [inn:ban]

43. Pipenzolati Bromidum [inn-latin]

44. Nsc 4347

45. Piperidinium, 1-ethyl-3-((2-hydroxy-2,2-diphenylacetyl)oxy)-1-methyl-, Bromide (1:1)

46. Prestwick_159

47. Einecs 204-741-2

48. Bromure De Pipenzolate [inn-french]

49. Bromuro De Pipenzolato [inn-spanish]

50. Opera_id_154

51. Pipenzolatemethyl Bromide

52. Cas-125-51-9

53. Mls001148441

54. Mls002222177

55. Schembl249587

56. Spectrum1503053

57. Chembl1401367

58. Dtxsid2023480

59. Pipenzolate Bromide [mi]

60. Piperidinium, Bromide, Benzilate

61. Regid_for_cid_657306

62. Hms501p20

63. Hy-b0953a

64. Nsc4347

65. Hms1570g22

66. Hms1922a21

67. Hms2097g22

68. Hms2232d11

69. Hms3370k12

70. Hms3714g22

71. Pharmakon1600-01503053

72. Pipenzolate Bromide [mart.]

73. Tox21_111378

74. Ac8884

75. Ccg-39184

76. Jb 323

77. Mfcd00079275

78. Nsc758221

79. Pipenzolate Bromide [who-dd]

80. Tox21_111378_1

81. Nsc-758221

82. Ncgc00018203-06

83. Ncgc00094991-02

84. Ncgc00094991-03

85. Ncgc00094991-04

86. Sy250231

87. Ft-0715349

88. Sw196470-3

89. D07084

90. N-ethyl-3-piperidyl Benzilate Methobromide

91. Wln: T6ktj A2 A1 Covxqr & R & Q & E

92. Sr-01000003111-3

93. Sr-01000003111-4

94. Q27281629

95. Piperidinium, 1-ethyl-3-hydroxy-1-methyl-, Bromide, Benzilate

96. 1-ethyl-3-((hydroxydiphenylacetyl)oxy)-1-methylpiperidinium Bromide

97. 1-ethyl-3-(2-hydroxy-2,2-diphenylacetoxy)-1-methylpiperidinium Bromide

98. 1-ethyl-3-{[hydroxy(diphenyl)acetyl]oxy}-1-methylpiperidinium Bromide

99. 1-ethyl-3-hydroxy-1-methyl-piperidinium Bromide, Benzilic Acid Ester

100. Piperidinium, 1-ethyl-3-((hydroxydiphenylacetyl)oxy)-1-methyl-, Bromide

2.4 Create Date

2005-06-29

3 Chemical and Physical Properties

Molecular Formula	C₂₂H₂₈BrNO₃
Molecular Weight	434.4 g/mol
Hydrogen Bond Donor Count	1
Hydrogen Bond Acceptor Count	4
Rotatable Bond Count	6
Exact Mass	433.12526 g/mol
Monoisotopic Mass	433.12526 g/mol
Topological Polar Surface Area	46.5 Å²
Heavy Atom Count	27
Formal Charge	0
Complexity	450
Isotope Atom Count	0
Defined Atom Stereocenter Count	0
Undefined Atom Stereocenter Count	2
Defined Bond Stereocenter Count	0
Undefined Bond Stereocenter Count	0
Covalently Bonded Unit Count	2