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CHEMISTRY
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ACTIVE PHARMA INGREDIENTS

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Chemistry

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Also known as: 15687-13-5, Dodeclonii bromidum, Gr 412, Bromuro de dodeclonio, Bromure de dodeclonium, Gr-412

Molecular Formula

C₂₂H₃₉BrClNO

Molecular Weight

448.9 g/mol

InChI Key

CKGHXNXUAQJNMJ-UHFFFAOYSA-M

FDA UNII

XD8BU85ZLK

1 2D Structure

Dodeclonium Bromide

2 Identification

2.1 Computed Descriptors

2.1.1 IUPAC Name

2-(4-chlorophenoxy)ethyl-dodecyl-dimethylazanium;bromide

2.1.2 InChI

InChI=1S/C22H39ClNO.BrH/c1-4-5-6-7-8-9-10-11-12-13-18-24(2,3)19-20-25-22-16-14-21(23)15-17-22;/h14-17H,4-13,18-20H2,1-3H3;1H/q+1;/p-1

2.1.3 InChI Key

CKGHXNXUAQJNMJ-UHFFFAOYSA-M

2.1.4 Canonical SMILES

CCCCCCCCCCCC[N+](C)(C)CCOC1=CC=C(C=C1)Cl.[Br-]

2.2 Other Identifiers

2.2.1 UNII

XD8BU85ZLK

2.3 Synonyms

2.3.1 Depositor-Supplied Synonyms

1. 15687-13-5

2. Dodeclonii Bromidum

3. Gr 412

4. Bromuro De Dodeclonio

5. Bromure De Dodeclonium

6. Gr-412

7. Xd8bu85zlk

8. Dodeclonium Bromide [inn]

9. N-[2-(4-chlorophenoxy)ethyl]-n,n-dimethyldodecan-1-aminium Bromide

10. 2-(4-chlorophenoxy)ethyl-dodecyl-dimethylazanium;bromide

11. (2-(p-chlorophenoxy)ethyl)dodecyldimethylammonium Bromide

12. Dodecloniumbromid

13. Unii-xd8bu85zlk

14. Chembl2106199

15. Schembl16049443

16. Dodeclonii Bromidum [inn-latin]

17. Dtxsid10935551

18. Chebi:135977

19. Dodeclonium Bromide [mart.]

20. Einecs 239-779-9

21. Bromure De Dodeclonium [inn-french]

22. Bromuro De Dodeclonio [inn-spanish]

23. Dodeclonium Bromide [who-dd]

24. Q27293790

25. [2-(4-chlorophenoxy)ethyl](dodecyl)dimethylazanium Bromide

26. 1-dodecanaminium, N-(2-(4-chlorophenoxy)ethyl)-n,n-dimethyl-, Bromide (1:1)

2.4 Create Date

2005-08-08

3 Chemical and Physical Properties

Molecular Formula	C₂₂H₃₉BrClNO
Molecular Weight	448.9 g/mol
Hydrogen Bond Donor Count	0
Hydrogen Bond Acceptor Count	2
Rotatable Bond Count	15
Exact Mass	447.19036 g/mol
Monoisotopic Mass	447.19036 g/mol
Topological Polar Surface Area	9.2 Å²
Heavy Atom Count	26
Formal Charge	0
Complexity	300
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