BENZODODECINIUM CHLORIDE

Details

Stereochemistry	ACHIRAL
Molecular Formula	C21H38N.Cl
Molecular Weight	339.986
Optical Activity	NONE
Defined Stereocenters	0 / 0
E/Z Centers	0
Charge	0

SHOW SMILES / InChI

Structure Search

SMILES

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

InChI

InChIKey=JBIROUFYLSSYDX-UHFFFAOYSA-M

InChI=1S/C21H38N.ClH/c1-4-5-6-7-8-9-10-11-12-16-19-22(2,3)20-21-17-14-13-15-18-21;/h13-15,17-18H,4-12,16,19-20H2,1-3H3;1H/q+1;/p-1

HIDE SMILES / InChI

Molecular Formula	ClH
Molecular Weight	36.461
Charge	0
Count

Stereochemistry	ACHIRAL
Additional Stereochemistry	No
Defined Stereocenters	0 / 0
E/Z Centers	0
Optical Activity	NONE

Molecular Formula	C21H38N
Molecular Weight	304.5331
Charge	1
Count

Stereochemistry	RACEMIC
Additional Stereochemistry	No
Defined Stereocenters	0 / 0
E/Z Centers	0
Optical Activity	NONE

Description
Sources: https://www.ncbi.nlm.nih.gov/pubmed/10657748 | https://www.medicines.org.uk/emc/product/5111/smpc | https://www.sandoz.ca/sites/www.sandoz.ca/files/Timolol%20Maleate-Ex%20Consumer%20information.pdf | https://www.drugs.com/international/benzododecinium.html | https://www.ncbi.nlm.nih.gov/pubmed/21393196 | https://www.ncbi.nlm.nih.gov/pubmed/13238957

Benzododecinium, a quaternary ammonium compound, is an antiseptic agent and disinfectant. Benzododecinium is used as preservative in different pharmaceutical formulations. Thus, the dispenser of Timoptol-LA, used for the treatment of patients with ocular hypertension, contains benzododecinium bromide as a preservative. It is used as preservative and the corneal permeability enhancer in formulation. Benzododecinium is effective against gram-positive microbes.

Approval Year

Targets

Primary Target	Pharmacology	Condition	Potency
Spodoptera exigua 3 Target ID: CHEMBL613321 Sources: https://www.ncbi.nlm.nih.gov/pubmed/29175345	Inhibitor 8297
Pseudomonas fluorescens 4 Target ID: CHEMBL612500 Sources: https://www.ncbi.nlm.nih.gov/pubmed/21393196	Inhibitor 8297

PubMed

Title	Date	PubMed
Counterion effects on interaction of amphiphilic quaternary ammonium salts with model membranes.	2001 May-Jun	11421457
Speciation of vanadium in soil.	2003 Jan 2	18968878
Analysis of benzyldimethyldodecylammonium bromide in chemical disinfectants by liquid chromatography and capillary electrophoresis.	2004 Jun 11	15250425
Identification of benzalkonium chloride in commercial grapefruit seed extracts.	2005 Sep 21	16159196
Molecular mechanism and thermodynamics study of plasmid DNA and cationic surfactants interactions.	2006 Apr 11	16584250
[Inactivation of mycobacteria by disinfectants with a tuberculocidal label].	2006 May	16762258
Surface and volume properties of dodecylethyldimethylammonium bromide and benzyldimethyldodecylammonium bromide: II. Volumetric properties of dodecylethyldimethylammonium bromide and benzyldimethyldodecylammonium bromide.	2009 Feb 15	19013584
Characterization of occupational exposures to cleaning products used for common cleaning tasks--a pilot study of hospital cleaners.	2009 Mar 27	19327131
In situ forming polymeric drug delivery systems.	2009 May	20490289
Sorption of quaternary ammonium compounds to municipal sludge.	2010 Apr	20045549
The use of quaternary ammonium disinfectants selects for persisters at high frequency from some species of non-tuberculous mycobacteria and may be associated with outbreaks of soft tissue infections.	2010 Dec	20926395
Short-term comparative study of the effects of preserved and unpreserved topical levofloxacin on the human ocular surface.	2010 Dec	20550489
Tolerability and effectiveness of preservative-free dorzolamide-timolol (preservative-free COSOPT) in patients with open-angle glaucoma or ocular hypertension.	2010 Jul 21	20668720
[Optimization of benzalkonium chloride concentration in 0.0015% tafluprost ophthalmic solution from the points of ocular surface safety and preservative efficacy].	2010 Jun	20519865

Patents

Sample Use Guides

In Vivo Use Guide

Ophthalmic use: The 25 uL of test sample was instilled in the lower conjunctival sac of eye and holded for 10 seconds.

Route of Administration: Topical

In Vitro Use Guide

The MIC was found to be 20 mg/L and the MBC was 10 mg/L

Substance Class	Chemical Created by `admin` on `Fri Dec 15 16:15:17 GMT 2023` Edited by `admin` on `Fri Dec 15 16:15:17 GMT 2023`
Record UNII	Y5A751G47H
Record Status	`Validated (UNII)`
Record Version

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Name

Type

Language

BENZODODECINIUM CHLORIDE

Official Name

English

N-TETRADECYL DIMETHYL ETHYLBENZYL AMMONIUM CHLORIDE

Systematic Name

English

NSC-85508

Code

English

BENZODODECINIUM CHLORIDE [MART.]

Common Name

English

BENZYLDODECYLDIMETHYLAMMONIUM CHLORIDE

Systematic Name

English

BENZYLDIMETHYLDODECYLAMMONIUM CHLORIDE

Systematic Name

English

Benzododecinium chloride [WHO-DD]

Common Name

English

benzododecinium chloride [INN]

Common Name

English

Classification Tree Code System Code

NCI_THESAURUS

C28394