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Zinc6845992

Zinc6845992

Synopsis, Chemistry

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Also known as: Phenododecinium, Domiphen cation, Domiphen ion, 13900-14-6, Dodecyl-dimethyl-(2-phenoxyethyl)azanium, 4azl56cu0f

Molecular Formula

C₂₂H₄₀NO+

Molecular Weight

334.6 g/mol

InChI Key

YXUPZGKORWTXID-UHFFFAOYSA-N

FDA UNII

4AZL56CU0F

Domiphen bromide is a quaternary ammonium compound that is predominantly employed as a topically administered antiseptic agent.

1 2D Structure

Zinc6845992

2 Identification

2.1 Computed Descriptors

2.1.1 IUPAC Name

dodecyl-dimethyl-(2-phenoxyethyl)azanium

2.1.2 InChI

InChI=1S/C22H40NO/c1-4-5-6-7-8-9-10-11-12-16-19-23(2,3)20-21-24-22-17-14-13-15-18-22/h13-15,17-18H,4-12,16,19-21H2,1-3H3/q+1

2.1.3 InChI Key

YXUPZGKORWTXID-UHFFFAOYSA-N

2.1.4 Canonical SMILES

CCCCCCCCCCCC[N+](C)(C)CCOC1=CC=CC=C1

2.2 Other Identifiers

2.2.1 UNII

4AZL56CU0F

2.3 Synonyms

2.3.1 MeSH Synonyms

1. Domiphen Bromide

2. Domiphen Chloride

3. Domiphen Hydroxide

2.3.2 Depositor-Supplied Synonyms

1. Phenododecinium

2. Domiphen Cation

3. Domiphen Ion

4. 13900-14-6

5. Dodecyl-dimethyl-(2-phenoxyethyl)azanium

6. 4azl56cu0f

7. Dodecyldimethyl(2-phenoxyethyl)ammonium

8. 1-dodecanaminium, N,n-dimethyl-n-(2-phenoxyethyl)

9. Ncgc00091010-03

10. Unii-4azl56cu0f

11. Domiphen [vandf]

12. Domiphen [who-dd]

13. Schembl1702653

14. Chembl1187011

15. Dtxsid2048080

16. Yxupzgkorwtxid-uhfffaoysa-

17. Chebi:135978

18. Zinc6845992

19. Stl257462

20. Akos022105914

21. Db11594

22. (beta-phenoxyethyl)dimethyldodecylammonium

23. Ncgc00091010-02

24. Ncgc00091010-04

25. Ncgc00091010-05

26. Dodecyl-dimethyl-(2-phenoxyethyl)ammonium

27. Ab01566921_01

28. Dodecyl-dimethyl-(2-phenoxyethyl)azanium Bromide

29. N,n-dimethyl-n-(2-phenoxyethyl)dodecan-1-aminium

30. (.beta.-phenoxyethyl)dimethyldodecylammonium

31. Q27098012

2.4 Create Date

2005-03-25

3 Chemical and Physical Properties

Molecular Formula	C₂₂H₄₀NO+
Molecular Weight	334.6 g/mol
XLogP3	7.5
Hydrogen Bond Donor Count	0
Hydrogen Bond Acceptor Count	1
Rotatable Bond Count	15
Exact Mass	334.310989899 g/mol
Monoisotopic Mass	334.310989899 g/mol
Topological Polar Surface Area	9.2 Å²
Heavy Atom Count	24
Formal Charge	1
Complexity	271
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	1

4 Drug and Medication Information

4.1 Drug Indication

Anti-infective (topical), it is used for the treatment of Acute Infectious Dental Diseases and other conditions.

5 Pharmacology and Biochemistry

5.1 Pharmacology

The efficacy and tolerability of domiphen bromide (domifen bromide), administered at a dosage of 0.5 mg every 4-6 hr in a double-blind placebo controlled study in 31 patients affected by acute infectious dental diseases, are described. After 2 days of treatment with the drug, there was a significant decrease in pain and inflammation. The drug elicited a good response, improved prognosis and reduced the number of days of illness.

5.2 ATC Code

A - Alimentary tract and metabolism

A01 - Stomatological preparations

A01A - Stomatological preparations

A01AB - Antiinfectives and antiseptics for local oral treatment

A01AB06 - Domiphen

5.3 Mechanism of Action

Domiphen bromide is a quaternary antiseptic with actions and uses similar to those of cationic surfactants.