DSSTox_CID_3508

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Also known as: 4630-95-9, Padrin, Riabal, 3-(diphenylmethylene)-1,1-diethyl-2-methylpyrrolidin-1-ium bromide, Pyrodifenium bromide, Pyrrolidinium, 3-(diphenylmethylene)-1,1-diethyl-2-methyl-, bromide

Molecular Formula

C₂₂H₂₈BrN

Molecular Weight

386.4 g/mol

InChI Key

UCGJZJXOPSNTGZ-UHFFFAOYSA-M

FDA UNII

3B7O9ZC520

1 2D Structure

DSSTox_CID_3508

2 Identification

2.1 Computed Descriptors

2.1.1 IUPAC Name

3-benzhydrylidene-1,1-diethyl-2-methylpyrrolidin-1-ium;bromide

2.1.2 InChI

InChI=1S/C22H28N.BrH/c1-4-23(5-2)17-16-21(18(23)3)22(19-12-8-6-9-13-19)20-14-10-7-11-15-20;/h6-15,18H,4-5,16-17H2,1-3H3;1H/q+1;/p-1

2.1.3 InChI Key

UCGJZJXOPSNTGZ-UHFFFAOYSA-M

2.1.4 Canonical SMILES

CC[N+]1(CCC(=C(C2=CC=CC=C2)C3=CC=CC=C3)C1C)CC.[Br-]

2.2 Other Identifiers

2.2.1 UNII

3B7O9ZC520

2.3 Synonyms

2.3.1 MeSH Synonyms

1. Padrin

2. Prifinium

3. Pyrodifenium Bromide

2.3.2 Depositor-Supplied Synonyms

1. 4630-95-9

2. Padrin

3. Riabal

4. 3-(diphenylmethylene)-1,1-diethyl-2-methylpyrrolidin-1-ium Bromide

5. Pyrodifenium Bromide

6. Pyrrolidinium, 3-(diphenylmethylene)-1,1-diethyl-2-methyl-, Bromide

7. Prifinium (bromide)

8. 3-(diphenylmethylene)-1-ethyl-2-methylpyrrolidine Ethyl Bromide

9. Chebi:32052

10. 3b7o9zc520

11. 3-benzhydrylidene-1,1-diethyl-2-methylpyrrolidin-1-ium Bromide

12. 3-benzhydrylidene-1,1-diethyl-2-methylpyrrolidin-1-ium;bromide

13. Prifinio Bromuro

14. Prifinio Bromuro [dcit]

15. Prifinii Bromidum

16. Bromuro De Prifinio

17. Bromure De Prifinium

18. Prifinium Bromide [inn:jan]

19. Prifinii Bromidum [inn-latin]

20. Bromure De Prifinium [inn-french]

21. Bromuro De Prifinio [inn-spanish]

22. Ncgc00183859-01

23. Einecs 225-051-8

24. Unii-3b7o9zc520

25. Padrin (tn)

26. 1,1-diethyl-2-methyl-3-diphenylmethylenepyrrolidinium Bromide

27. Dsstox_cid_3508

28. Dsstox_rid_77057

29. Dsstox_gsid_23508

30. Schembl24783

31. Prifinium Bromide (jan/inn)

32. Prifinium Bromide [mi]

33. Prifinium Bromide [inn]

34. Prifinium Bromide [jan]

35. 5-fluoro-5-deoxyuridine

36. Chembl1213353

37. Dtxsid3023508

38. Prifinium Bromide [mart.]

39. Prifinium Bromide [who-dd]

40. Tox21_113295

41. Mfcd00865211

42. Pyrrolidinium, 1,1-diethyl-3-diphenylmethylene-2-methyl-, Bromide

43. Akos015896351

44. Ds-7785

45. Cas-4630-95-9

46. Hy-122086

47. Cs-0081698

48. Ft-0657079

49. D01377

50. A827026

51. A1-01943

52. Q2109656

53. 3-(diphenylmethylidene)-1,1-diethyl-2-methylpyrrolidinium Bromide

54. Pyrrolidinium, 3-(diphenylmethylene)-1,1-diethyl-2-methyl-, Bromide (1:1)

2.4 Create Date

2005-06-24

3 Chemical and Physical Properties

Molecular Formula	C₂₂H₂₈BrN
Molecular Weight	386.4 g/mol
Hydrogen Bond Donor Count	0
Hydrogen Bond Acceptor Count	1
Rotatable Bond Count	4
Exact Mass	385.14051 g/mol
Monoisotopic Mass	385.14051 g/mol
Topological Polar Surface Area	0 Å²
Heavy Atom Count	24
Formal Charge	0
Complexity	386
Isotope Atom Count	0
Defined Atom Stereocenter Count	0
Undefined Atom Stereocenter Count	1
Defined Bond Stereocenter Count	0
Undefined Bond Stereocenter Count	0
Covalently Bonded Unit Count	2