Tridihexethyl Chloride

Synopsis, Chemistry

DOSSIERs // Finished Dosage Formulations

2 Dossiers, 2 FDA Orange Book

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Also known as: Pathilon, 4310-35-4, Pathilon chloride, Tridihexethyl (chloride), (3-cyclohexyl-3-hydroxy-3-phenylpropyl)triethylammonium chloride, 25yk75cymx

Molecular Formula

C₂₁H₃₆ClNO

Molecular Weight

354.0 g/mol

InChI Key

XJGONMZLEDGBRM-UHFFFAOYSA-M

FDA UNII

25YK75CYMX

1 2D Structure

Tridihexethyl Chloride

2 Identification

2.1 Computed Descriptors

2.1.1 IUPAC Name

(3-cyclohexyl-3-hydroxy-3-phenylpropyl)-triethylazanium;chloride

2.1.2 InChI

InChI=1S/C21H36NO.ClH/c1-4-22(5-2,6-3)18-17-21(23,19-13-9-7-10-14-19)20-15-11-8-12-16-20;/h7,9-10,13-14,20,23H,4-6,8,11-12,15-18H2,1-3H3;1H/q+1;/p-1

2.1.3 InChI Key

XJGONMZLEDGBRM-UHFFFAOYSA-M

2.1.4 Canonical SMILES

CC[N+](CC)(CC)CCC(C1CCCCC1)(C2=CC=CC=C2)O.[Cl-]

2.2 Other Identifiers

2.2.1 UNII

25YK75CYMX

2.3 Synonyms

2.3.1 MeSH Synonyms

1. (3-cyclohexyl-3-hydroxy-3-phenylpropyl)triethylammonium Iodide

2. Chloride Of Tridihexethyl

3. Pathilon

4. Tridihexethyl

5. Tridihexethyl Decylsulfate

6. Tridihexethyl Iodide

7. Tridihexylethyl Chloride

2.3.2 Depositor-Supplied Synonyms

1. Pathilon

2. 4310-35-4

3. Pathilon Chloride

4. Tridihexethyl (chloride)

5. (3-cyclohexyl-3-hydroxy-3-phenylpropyl)triethylammonium Chloride

6. 25yk75cymx

7. Tridihexethyl Chloride (200 Mg)

8. Chebi:9703

9. 3-cyclohexyl-n,n,n-triethyl-3-hydroxy-3-phenylpropan-1-aminium Chloride

10. (3-cyclohexyl-3-hydroxy-3-phenylpropyl)-triethylazanium;chloride

11. Einecs 224-323-3

12. Unii-25yk75cymx

13. Pathilon (tn)

14. Tridihexethyl Chloride [usp:inn:ban]

15. Ncgc00017006-01

16. Dsstox_cid_3701

17. Ammonium, (3-cyclohexyl-3-hydroxy-3-phenylpropyl)triethyl-, Chloride

18. Dsstox_rid_77155

19. Dsstox_gsid_23701

20. Mls002154119

21. Tridihexethyl Chloride (ban)

22. Schembl100471

23. 4310-35-4 (chloride)

24. Chembl1200771

25. Dtxsid4023701

26. Tridihexethyl Chloride(200 Mg)

27. Hy-b1806a

28. Hms1571a06

29. Hms2098a06

30. Hms2233a09

31. Hms3373k12

32. Hms3715a06

33. Tox21_110733

34. Tridihexethyl Chloride [vandf]

35. Benzenepropanaminium, Gamma-cyclohexyl-n,n,n-triethyl-gamma-hydroxy-, Chloride

36. Tridihexethyl Chloride [mart.]

37. Ccg-221042

38. Tridihexethyl Chloride [who-dd]

39. Benzenepropanaminium, .gamma.-cyclohexyl-n,n,n-triethyl-.gamma.-hydroxy-, Chloride

40. Smr001233426

41. Cas-4310-35-4

42. Tridihexethyl Chloride [orange Book]

43. Cs-0013848

44. D00723

45. Sr-01000838833

46. Sr-01000838833-2

47. Q27108476

48. Tridihexethyl Iodide Tridihexethyl Chloride [mi]

2.4 Create Date

2005-06-24

3 Chemical and Physical Properties

Molecular Formula	C₂₁H₃₆ClNO
Molecular Weight	354.0 g/mol
Hydrogen Bond Donor Count	1
Hydrogen Bond Acceptor Count	2
Rotatable Bond Count	8
Exact Mass	353.2485425 g/mol
Monoisotopic Mass	353.2485425 g/mol
Topological Polar Surface Area	20.2 Å²
Heavy Atom Count	24
Formal Charge	0
Complexity	319
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