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Benzyldimethyltridecylazanium Chloride

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Chemistry

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Also known as: 1641-93-6, Benzyl-dimethyl-tridecylazanium;chloride, N-benzyl-n,n-dimethyltridecan-1-aminium chloride, Nsc-758480, Benzenemethanaminium, ar-dodecyl-n,n,n-trimethyl-, chloride (1:1), Einecs 216-695-0

Molecular Formula

C₂₂H₄₀ClN

Molecular Weight

354.0 g/mol

InChI Key

XIWFQDBQMCDYJT-UHFFFAOYSA-M

A mixture of alkylbenzyldimethylammonium compounds. It is a bactericidal quaternary ammonium detergent used topically in medicaments, deodorants, mouthwashes, as a surgical antiseptic, and as a as preservative and emulsifier in drugs and cosmetics.

1 2D Structure

Benzyldimethyltridecylazanium Chloride

2 Identification

2.1 Computed Descriptors

2.1.1 IUPAC Name

benzyl-dimethyl-tridecylazanium;chloride

2.1.2 InChI

InChI=1S/C22H40N.ClH/c1-4-5-6-7-8-9-10-11-12-13-17-20-23(2,3)21-22-18-15-14-16-19-22;/h14-16,18-19H,4-13,17,20-21H2,1-3H3;1H/q+1;/p-1

2.1.3 InChI Key

XIWFQDBQMCDYJT-UHFFFAOYSA-M

2.1.4 Canonical SMILES

CCCCCCCCCCCCC[N+](C)(C)CC1=CC=CC=C1.[Cl-]

2.2 Synonyms

2.2.1 MeSH Synonyms

1. Alkyldimethylbenzylammonium Chloride

2. Asepsol

3. Benzalkonium

4. Benzalkonium Chloride

5. Benzalkonium Compounds

6. Btc 2125

7. Btc-2125

8. Btc2125

9. Chloride, Alkyldimethylbenzylammonium

10. Chloride, Benzalkonium

11. Compounds, Benzalkonium

12. Drapolene

13. Germex

14. Osvan

15. Zephiran

2.2.2 Depositor-Supplied Synonyms

1. 1641-93-6

2. Benzyl-dimethyl-tridecylazanium;chloride

3. N-benzyl-n,n-dimethyltridecan-1-aminium Chloride

4. Nsc-758480

5. Benzenemethanaminium, Ar-dodecyl-n,n,n-trimethyl-, Chloride (1:1)

6. Einecs 216-695-0

7. Pentonium

8. Alpagelle

9. Zephiran

10. Benzalkonii Chloridum

11. (alkyl Length: C8-18)

12. Schembl631295

13. Spectrum1503610

14. Chembl502109

15. Benzenemethanaminium, N,n-dimethyl-n-tridecyl-, Chloride

16. Hms502j07

17. Dtxsid70936908

18. Hms1922e14

19. Hms2093g19

20. Pharmakon1600-01503610

21. Ccg-39344

22. Nsc758480

23. Tridecyldimethylbenzylammonium Chloride

24. Dimethylbenzyl Tridecyl Ammonium Chloride

25. Ncgc00095057-01

26. Ncgc00095057-02

27. Sr-05000001862

28. Sr-05000001862-1

2.3 Create Date

2005-08-08

3 Chemical and Physical Properties

Molecular Formula	C₂₂H₄₀ClN
Molecular Weight	354.0 g/mol
Hydrogen Bond Donor Count	0
Hydrogen Bond Acceptor Count	1
Rotatable Bond Count	14
Exact Mass	353.2849280 g/mol
Monoisotopic Mass	353.2849280 g/mol
Topological Polar Surface Area	0 Å²
Heavy Atom Count	24
Formal Charge	0
Complexity	253
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

4 Pharmacology and Biochemistry

4.1 MeSH Pharmacological Classification

Anti-Infective Agents, Local

Substances used on humans and other animals that destroy harmful microorganisms or inhibit their activity. They are distinguished from DISINFECTANTS, which are used on inanimate objects. (See all compounds classified as Anti-Infective Agents, Local.)

Detergents

Purifying or cleansing agents, usually salts of long-chain aliphatic bases or acids, that exert cleansing (oil-dissolving) and antimicrobial effects through a surface action that depends on possessing both hydrophilic and hydrophobic properties. (See all compounds classified as Detergents.)

Preservatives, Pharmaceutical

Substances added to pharmaceutical preparations to protect them from chemical change or microbial action. They include ANTI-BACTERIAL AGENTS and antioxidants. (See all compounds classified as Preservatives, Pharmaceutical.)

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