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ACTIVE PHARMA INGREDIENTS

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Chemistry

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Also known as: Isomethepdrine chloride, 6168-86-1, Isometheptene hcl, (1,5-dimethylhex-4-enyl)methylammonium chloride, 2-methylaminoisooctane hydrochloride, Nsc-13066

Molecular Formula

C₉H₂₀ClN

Molecular Weight

177.71 g/mol

InChI Key

AUERTJOCDMCUAL-UHFFFAOYSA-N

FDA UNII

9Z4CJC3O5F

1 2D Structure

Isometheptene hydrochloride

2 Identification

2.1 Computed Descriptors

2.1.1 IUPAC Name

N,6-dimethylhept-5-en-2-amine;hydrochloride

2.1.2 InChI

InChI=1S/C9H19N.ClH/c1-8(2)6-5-7-9(3)10-4;/h6,9-10H,5,7H2,1-4H3;1H

2.1.3 InChI Key

AUERTJOCDMCUAL-UHFFFAOYSA-N

2.1.4 Canonical SMILES

CC(CCC=C(C)C)NC.Cl

2.2 Other Identifiers

2.2.1 UNII

9Z4CJC3O5F

2.3 Synonyms

2.3.1 Depositor-Supplied Synonyms

1. Isomethepdrine Chloride

2. 6168-86-1

3. Isometheptene Hcl

4. (1,5-dimethylhex-4-enyl)methylammonium Chloride

5. 2-methylaminoisooctane Hydrochloride

6. Nsc-13066

7. 5-hepten-2-amine, N,6-dimethyl-, Hydrochloride

8. 9z4cjc3o5f

9. 4-hexenylamine, N,1,5-trimethyl-, Hydrochloride

10. N,6-dimethylhept-5-en-2-amine;hydrochloride

11. N,1,5-trimethyl-4-hexenylamine Hydrochloride

12. Dimethylheptene Methylamine Hcl (isometheptene Hcl)

13. Einecs 228-211-5

14. Nsc 13066

15. Methylamino-methylheptene Hydrochloride

16. Unii-9z4cjc3o5f

17. Octin Hydrochloride

18. Ncgc00181139-01

19. Dsstox_cid_26869

20. Dsstox_rid_81976

21. Dsstox_gsid_46869

22. Schembl2820117

23. Chembl2105026

24. Dtxsid9046869

25. 15-ketoprostaglandinf2alpha

26. Nsc13066

27. Tox21_112745

28. Wln: 1y1&u3y1&m1 &gh

29. (2-methylamino)isooctane Hydrochloride

30. (methylamino)methylheptene Hydrochloride

31. Isometheptene Hydrochloride [mi]

32. (+/-)-isometheptene Hydrochloride

33. Cas-6168-86-1

34. Isometheptene Hydrochloride [mart.]

35. Isometheptene Hydrochloride [who-dd]

36. Isometheptene Hydrochloride, (+/-)-

37. 4-hexenylamine,1,5-trimethyl-, Hydrochloride

38. 5-hepten-2-amine,6-dimethyl-, Hydrochloride

39. (1,5-dimethylhex-4-enyl)methylammoniumchloride

40. Q27273404

41. 5-hepten-2-amine, N,6-dimethyl-, Hydrochloride (1:1)

2.4 Create Date

2005-08-08

3 Chemical and Physical Properties

Molecular Formula	C₉H₂₀ClN
Molecular Weight	177.71 g/mol
Hydrogen Bond Donor Count	2
Hydrogen Bond Acceptor Count	1
Rotatable Bond Count	4
Exact Mass	g/mol
Monoisotopic Mass	g/mol
Topological Polar Surface Area	12
Heavy Atom Count	11
Formal Charge	0
Complexity	101
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