MolPort-001-761-275

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Also known as: 1715-30-6, Alexidine hydrochloride, Alexidine hcl, Alexidine (dihydrochloride), Alexidine.dihydrochloride, I2a7616py1

Molecular Formula

C₂₆H₅₈Cl₂N₁₀

Molecular Weight

581.7 g/mol

InChI Key

BRJJFBHTDVWTCJ-UHFFFAOYSA-N

FDA UNII

I2A7616PY1

1 2D Structure

MolPort-001-761-275

2 Identification

2.1 Computed Descriptors

2.1.1 IUPAC Name

1-[N'-[6-[[amino-[[N'-(2-ethylhexyl)carbamimidoyl]amino]methylidene]amino]hexyl]carbamimidoyl]-2-(2-ethylhexyl)guanidine;dihydrochloride

2.1.2 InChI

InChI=1S/C26H56N10.2ClH/c1-5-9-15-21(7-3)19-33-25(29)35-23(27)31-17-13-11-12-14-18-32-24(28)36-26(30)34-20-22(8-4)16-10-6-2;;/h21-22H,5-20H2,1-4H3,(H5,27,29,31,33,35)(H5,28,30,32,34,36);2*1H

2.1.3 InChI Key

BRJJFBHTDVWTCJ-UHFFFAOYSA-N

2.1.4 Canonical SMILES

CCCCC(CC)CN=C(N)NC(=NCCCCCCN=C(N)NC(=NCC(CC)CCCC)N)N.Cl.Cl

2.2 Other Identifiers

2.2.1 UNII

I2A7616PY1

2.3 Synonyms

2.3.1 Depositor-Supplied Synonyms

1. 1715-30-6

2. Alexidine Hydrochloride

3. Alexidine Hcl

4. Alexidine (dihydrochloride)

5. Alexidine.dihydrochloride

6. I2a7616py1

7. Ncgc00094996-01

8. 1,1'-hexamethylenebis(5-(2-ethylhex-1-yl))biguanide Dihydrochloride

9. 1,1'-hexamethylenebis[5-(2-ethylhex-1-yl)]biguanide Dihydrochloride

10. Dsstox_cid_25881

11. Dsstox_rid_81197

12. Dsstox_gsid_45881

13. 2,4,11,13-tetraazatetradecanediimidamide, N,n''-bis(2-ethylhexyl)-3,12-diimino-, Dihydrochloride

14. 2,4,11,13-tetraazatetradecanediimidamide, N1,n14-bis(2-ethylhexyl)-3,12-diimino-, Hydrochloride (1:2)

15. 1,1-hexamethylene-bis(5-[2-ethylhexyl]biguanide)"

16. 1,1'-hexamethylenebis[5-(2-ethylhexyl)]biguanide Dihydrochloride

17. N,n''-bis(2-ethylhexyl)-3,12-diimino-2,4,11,13-tetraazatetradecanediamidine Dihydrochloride

18. Prestwick_42

19. Cas-1715-30-6

20. Sr-01000838863

21. Unii-i2a7616py1

22. Alexidine 2hcl

23. Einecs 216-994-6

24. Mfcd00082369

25. Schembl292713

26. Spectrum1503074

27. Chembl554041

28. Dtxsid5045881

29. Hms1570k16

30. Hms1922c13

31. Baa71530

32. Bcp30227

33. Tox21_111380

34. Bdbm50495214

35. Ccg-39767

36. Akos024258863

37. Tox21_111380_1

38. Ncgc00094996-02

39. Ncgc00178352-06

40. Bs-50064

41. N,n''-bis(2-ethylhexyl)-3,12-diimino-2,4,11,13-tetraazatetradecanediimidamide Dihydrochloride

42. Alexidine Dihydrochloride, >=95% (hplc)

43. Hy-108547

44. Cs-0029119

45. Ft-0661484

46. Sw196358-4

47. J-010730

48. Sr-01000838863-2

49. Sr-01000838863-3

50. Q27280286

51. 1,1'-hexamethylenebis(5-(2-ethylhex-1-yl))biguanidedihydrochloride

52. 1-[n'-[6-[[amino-[[n'-(2-ethylhexyl)carbamimidoyl]amino]methylidene]amino]hexyl]carbamimidoyl]-2-(2-ethylhexyl)guanidine;dihydrochloride

2.4 Create Date

2005-08-08

3 Chemical and Physical Properties

Molecular Formula	C₂₆H₅₈Cl₂N₁₀
Molecular Weight	581.7 g/mol
Hydrogen Bond Donor Count	8
Hydrogen Bond Acceptor Count	4
Rotatable Bond Count	23
Exact Mass	580.4222973 g/mol
Monoisotopic Mass	580.4222973 g/mol
Topological Polar Surface Area	178 Å²
Heavy Atom Count	38
Formal Charge	0
Complexity	601
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	3