Dequalinium Chloride
Basic information
- CAS
522-51-0- Standard SMILES
Cc1cc(N)c2ccccc2[n+]1CCCCCCCCCC[n+]1c(C)cc(N)c2ccccc21.[Cl-].[Cl-]- InChIKey
LTNZEXKYNRNOGT-UHFFFAOYSA-N- Molecular formula
- C30H40Cl2N4
- Average molar mass
- 527.6 g/mol
- Monoisotopic mass
- 526.2630027
Overview
Dequalinium chloride is an organic chloride salt that is the dichloride salt of dequalinium. It has a role as an antineoplastic agent, an antifungal agent, a mitochondrial NADH:ubiquinone reductase inhibitor and an antiseptic drug. It contains a dequalinium.
Names & identifiers
- Preferred name
- Dequalinium Chloride
- IUPAC
- 1-[10-(4-amino-2-methylquinolin-1-ium-1-yl)decyl]-2-methylquinolin-1-ium-4-amine dichloride
- English name
- Dequalinium chloride
- Molecular formula
- C30H40Cl2N4
- Molecular weight
- 527.57
Names & synonyms
dequalinium chloride522-51-0Dequalinium DichlorideDecamineDekaminDecaminumChlorure de dequaliniumDequalinii chloridumBAQD 10NordmanCloruro de decalinio1,1'-Decamethylenebis(4-aminoquinaldinium chloride)
Show more names
DECADequalinium chloride for performance test CRSdequadinDequalinumdequafunganDequalinium chloride CRSDEQUALINIUM CHLORIDE HYDRATEefisolevazol
Dequalinio cloruroFLUOMIZINDTXSID3045144XYS8INN1I6BAQD-10GNF-Pf-5483Cloruro de decualinio1,10-Decamethylene-bis(4-aminoquinaldinium chloride)
Database identifiers
- CAS
522-51-0- PubChem CID
- 10649
- DTXSID
DTXSID3045144- ChEMBL
CHEMBL121663
Properties
Computed structural properties
- Topological polar surface area
- 59.8 Ų
- Hydrogen bond donors
- 2
- Hydrogen bond acceptors
- 4
- Rotatable bonds
- 11
- Heavy atoms
- 36
- Formal charge
- 0
- Complexity
- 532
Experimental & physicochemical properties
CosmeticsOral care; Deodorant; Antiplaque; Antimicrobial
Physicochemical properties
- Melting point
- 300 °C · ≥300 °C(lit.)
- storage temp.
- 2 · 2-8°C
- solubility
- Slightly soluble in water and in ethanol (96 per cent).
- form
- Solid
- color
- Beige
- Merck
- 13 · 13,2930
- Stability
- 2 years · Stable for 2 years as supplied. Solutions in DMSO or distilled water may be stored at -20° for up to 3 months.
- Major Application
- pharmaceutical (small molecule)
- Cosmetics Ingredients Functions
- ANTIMICROBIALANTIPLAQUEDEODORANTORAL CARE
- InChIKey
- LTNZEXKYNRNOGT-UHFFFAOYSA-N
- SMILES
- C12C=CC=CC1=C(C=C(C)[N+]=2CCCCCCCCCC[N+]1C(C)=CC(N)=C2C=CC=CC=12)N.[Cl-].[Cl-]
- CAS DataBase Reference
- 522 · 522-51-0(CAS DataBase Reference)
Safety & regulation
Safety information is for reference only and does not replace the supplier’s Safety Data Sheet (SDS), applicable regulations, or professional assessment.
GHS classification
GHS Classification
This chemical does not meet GHS hazard criteria for 1.5% (1 of 67) of reports.
Warning
H315 (98.5%): Causes skin irritation [Warning Skin corrosion/irritation]
P261, P264, P264+P265, P271, P280, P302+P352, P304+P340, P305+P351+P338, P319, P321, P332+P317, P337+P317, P362+P364, P403+P233, P405, and P501 (click each P-code to see the statement)
Aggregated GHS information provided per 67 reports by companies from 6 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.
Hazard information
Regulatory InformationDequalinium chloride: Does not have an individual approval but may be used under an appropriate group standard
Hazard Classes and CategoriesSkin Irrit. 2 (98.5%)
Safety data
- F
- 8
- wgk
- 3
- rtecs
- VA0700000
- risk_code
- 36/37/38
- Signal word
- Warning
- Symbol(GHS)
- GHS07
- hazard_code
- Xi
- safety_code
- 26-36-37/39
- Storage Class
- 11 - Combustible Solids
- Hazard statements
- H302-H315-H319-H335
- Precautionary statements
- P261-P280-P301+P312-P302+P352-P305+P351+P338
Chemistry & industry
Pharmacology
MeSH Pharmacological ClassificationSubstances 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.
Uses & manufacturing
Use ClassificationCosmetics -> Oral care; Deodorant; Antiplaque; Antimicrobial
Applications
DescriptionDequalinium Chloride is a a potent and selective non-peptide blocker of the apamin-sensitive small conductance Ca2+-activated K+ channel (IC50 = 1.1 mM).
UsesDequalinium Chloride is a quaternary ammonium cation and the active ingredient in various medications including antiseptic and anti-malarial agents.
General DescriptionDequalinium Chloride is a topical bacteriostat that is available as various salts. It is used in wound dressings and mouth infections and may also have antifungal action, but may cause skin ulceration.
Upstream & downstream products
Upstream raw materials
Additional notes
DefinitionChEBI: Dequalinium chloride is an organic chloride salt that is the dichloride salt of dequalinium. It has a role as an antiseptic drug, a mitochondrial NADH:ubiquinone reductase inhibitor, an antifungal agent and an antineoplastic agent. It contains a dequalinium.
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Compound notes
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