DSSTox_CID_31492

Synopsis, Chemistry

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Also known as: Almitrine dimesylate, 29608-49-9, Almitrine bismesylate, Almitrine dimethanesulfonate, Almitrine dimesilate, Vectarion

Molecular Formula

C₂₈H₃₇F₂N₇O₆S₂

Molecular Weight

669.8 g/mol

InChI Key

MRDBGMJEPGXQHJ-UHFFFAOYSA-N

FDA UNII

6RY6V6XM8T

A respiratory stimulant that enhances respiration by acting as an agonist of peripheral chemoreceptors located on the carotid bodies. The drug increases arterial oxygen tension while decreasing arterial carbon dioxide tension in patients with chronic obstructive pulmonary disease. It may also prove useful in the treatment of nocturnal oxygen desaturation without impairing the quality of sleep.

1 2D Structure

DSSTox_CID_31492

2 Identification

2.1 Computed Descriptors

2.1.1 IUPAC Name

6-[4-[bis(4-fluorophenyl)methyl]piperazin-1-yl]-2-N,4-N-bis(prop-2-enyl)-1,3,5-triazine-2,4-diamine;methanesulfonic acid

2.1.2 InChI

InChI=1S/C26H29F2N7.2CH4O3S/c1-3-13-29-24-31-25(30-14-4-2)33-26(32-24)35-17-15-34(16-18-35)23(19-5-9-21(27)10-6-19)20-7-11-22(28)12-8-20;2*1-5(2,3)4/h3-12,23H,1-2,13-18H2,(H2,29,30,31,32,33);2*1H3,(H,2,3,4)

2.1.3 InChI Key

MRDBGMJEPGXQHJ-UHFFFAOYSA-N

2.1.4 Canonical SMILES

CS(=O)(=O)O.CS(=O)(=O)O.C=CCNC1=NC(=NC(=N1)N2CCN(CC2)C(C3=CC=C(C=C3)F)C4=CC=C(C=C4)F)NCC=C

2.2 Other Identifiers

2.2.1 UNII

6RY6V6XM8T

2.3 Synonyms

2.3.1 MeSH Synonyms

1. Almitrine

2. Almitrine Bis(methanesulfonate)

3. Almitrine Bismesylate

4. Almitrine Dimesylate

5. Almitrine Monomesylate

6. Monomesylate, Almitrine

7. Vectarion

2.3.2 Depositor-Supplied Synonyms

1. Almitrine Dimesylate

2. 29608-49-9

3. Almitrine Bismesylate

4. Almitrine Dimethanesulfonate

5. Almitrine Dimesilate

6. Vectarion

7. Almitrine Mesilate

8. Almitrine Mesylate [usan]

9. Almitrine Bismesilate

10. 6ry6v6xm8t

11. 6-[4-[bis(4-fluorophenyl)methyl]piperazin-1-yl]-2-n,4-n-bis(prop-2-enyl)-1,3,5-triazine-2,4-diamine;methanesulfonic Acid

12. Chebi:53779

13. S-2620

14. N2,n4-diallyl-6-(4-(bis(4-fluorophenyl)methyl)piperazin-1-yl)-1,3,5-triazine-2,4-diamine Dimethanesulfonate

15. Almitrine Mesylate (usan)

16. (diallylamino-4'-6'-triazinyl-2')-1-(bis P-fluorobenzydryl)-4 Piperazine Bis Methanesulfonate

17. 2,4-bis(allylamino)-6-(4-(bis(p-fluorophenyl)methyl)-1-piperazinyl)-s-triazine Dimethanesulfonate

18. 6-(4-(bis(4-fluorophenyl)methyl)-1-piperazinyl)-n,n'-di-2-propenyl-1,3,5-triazine-2,4-diamine Dimethanesulfonate

19. Unii-6ry6v6xm8t

20. S 2620 Bismethanesulfonate

21. Almitrine Bismethane Sulfonate

22. Almitrinemesylate

23. Vectarion (tn)

24. Einecs 249-726-1

25. Almitrine Bismethanesulfonate

26. Dsstox_cid_31492

27. Dsstox_rid_97377

28. Dsstox_gsid_57703

29. Schembl2228917

30. Chembl3181957

31. Dtxsid5057703

32. Tox21_113959

33. Almitrine Dimesilate [mart.]

34. Mfcd01679060

35. S4439

36. Almitrine Dimesilate [who-dd]

37. Akos027327548

38. Almitrine Dimethanesulfonate [mi]

39. Ncgc00262968-01

40. Ds-11817

41. Cas-29608-49-9

42. Hy-107319

43. Cs-0028130

44. D02822

45. 608a499

46. Q27104813

47. 1,3,5-triazine-2,4-diamine, 6-(4-(bis(4-fluorophenyl)methyl)-1-piperazinyl)-n,n'-di-2-propenyl-, Dimethanesulfonate

48. 2,4-bis(allylamino)-6-(4-(bis(p-fluorophenyl)methyl)-1-piperazinyl)-s-triazine Dimethanesulphonate

49. 6-4-(bis(4-fluorophenyl)methyl)-1-piperazinyl)-n,n'-di-2-propenyl-1,3,5-triazine-2,4-diamine Dimethanesulfonate

50. 6-4-(bis(4-fluorophenyl)methyl)-1-piperazinyl)-n,n'-di-2-propenyl-1,3,5-triazine-2,4-diamine Dimethanesulphonate

51. N,n'-diallyl-6-(4-(bis(4-fluorophenyl)methyl)piperazin-1-yl)-1,3,5-triazine-2,4-diamine Dimethanesulphonate

52. N,n'-diallyl-6-{4-[bis(4-fluorophenyl)methyl]piperazin-1-yl}-1,3,5-triazine-2,4-diamine Dimethanesulfonate

53. N2,n4-diallyl-6-(4-(bis(4-fluorophenyl)methyl)piperazin-1-yl)-1,3,5-triazine-2,4-diaminedimethanesulfonate

2.4 Create Date

2006-07-28

3 Chemical and Physical Properties

Molecular Formula	C₂₈H₃₇F₂N₇O₆S₂
Molecular Weight	669.8 g/mol
Hydrogen Bond Donor Count	4
Hydrogen Bond Acceptor Count	15
Rotatable Bond Count	10
Exact Mass	669.22148060 g/mol
Monoisotopic Mass	669.22148060 g/mol
Topological Polar Surface Area	195 Å²
Heavy Atom Count	45
Formal Charge	0
Complexity	694
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	3