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ACTIVE PHARMA INGREDIENTS

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Chemistry

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Also known as: Mecetronium etilsulfate, 3006-10-8, N-ethyl-n,n-dimethylhexadecan-1-aminium ethyl sulfate, Mecetronium etilsulphate, Mecetronium ethylsulphate, Qm95lpv3ca

Molecular Formula

C₂₂H₄₉NO₄S

Molecular Weight

423.7 g/mol

InChI Key

UUHBNESUDPIHCI-UHFFFAOYSA-M

FDA UNII

QM95LPV3CA

1 2D Structure

Mecetronium Ethylsulfate

2 Identification

2.1 Computed Descriptors

2.1.1 IUPAC Name

ethyl-hexadecyl-dimethylazanium;ethyl sulfate

2.1.2 InChI

InChI=1S/C20H44N.C2H6O4S/c1-5-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21(3,4)6-2;1-2-6-7(3,4)5/h5-20H2,1-4H3;2H2,1H3,(H,3,4,5)/q+1;/p-1

2.1.3 InChI Key

UUHBNESUDPIHCI-UHFFFAOYSA-M

2.1.4 Canonical SMILES

CCCCCCCCCCCCCCCC[N+](C)(C)CC.CCOS(=O)(=O)[O-]

2.2 Other Identifiers

2.2.1 UNII

QM95LPV3CA

2.3 Synonyms

2.3.1 MeSH Synonyms

1. Ethylhexadecyldimethylammonium

2. Mecetronium Ethylsulphate

3. Mecetronium Etilsulfate

4. Sterillium

2.3.2 Depositor-Supplied Synonyms

1. Mecetronium Etilsulfate

2. 3006-10-8

3. N-ethyl-n,n-dimethylhexadecan-1-aminium Ethyl Sulfate

4. Mecetronium Etilsulphate

5. Mecetronium Ethylsulphate

6. Qm95lpv3ca

7. Cetylethyldimonium Ethosulfate

8. Cetyl-ethyldimonium Ethosulfate

9. Ethylhexadecyldimethylammonium Ethyl Sulfate

10. Mecetronium Etilsulfate [inn]

11. 1-hexadecanaminium, N-ethyl-n,n-dimethyl-, Ethyl Sulfate

12. Ethyl-hexadecyl-dimethylazanium;ethyl Sulfate

13. Mecetronium Ethylsulfate [usan]

14. Cetyl Ethyldimonium Ethosulfate

15. Mecetronii Etilsulfas

16. Etilsulfato De Mecetronio

17. Etilsulfate De Mecetronium

18. Mecetronium Ethyl Sulfate

19. Ethyl-hexadecyl-dimethylazanium,ethyl Sulfate

20. Unii-qm95lpv3ca

21. Mecetronii Etilsulfas [latin]

22. Schembl125030

23. Chembl2106839

24. Dtxsid60883932

25. 1-hexadecanaminium, N-ethyl-n,n-dimethyl-, Ethyl Sulfate (1:1)

26. Etilsulfate De Mecetronium [french]

27. Etilsulfato De Mecetronio [spanish]

28. Einecs 221-106-5

29. Mecetronium Ethylsulfate (usan/inn)

30. Mecetronium Etilsulfate [mart.]

31. Cetyl-ethyl-dimethyl-ammonium Ethosulfat

32. Mecetronium Etilsulfate [who-dd]

33. Cetyl Ethyldimonium Ethosulfate [inci]

34. D04871

35. F72123

36. Q-201342

37. Hexadecyl(ethyl)dimethylammonium Ethyl Sulfate

38. Q15632826

39. Mecetronium Ethylsulfate, Antibiotic For Culture Media Use Only

2.4 Create Date

2005-08-08

3 Chemical and Physical Properties

Molecular Formula	C₂₂H₄₉NO₄S
Molecular Weight	423.7 g/mol
Hydrogen Bond Donor Count	0
Hydrogen Bond Acceptor Count	4
Rotatable Bond Count	17
Exact Mass	423.33823022 g/mol
Monoisotopic Mass	423.33823022 g/mol
Topological Polar Surface Area	74.8 Å²
Heavy Atom Count	28
Formal Charge	0
Complexity	302
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	2