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Dequalinium Chloride

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Identification
Molecular formula
C30H40Cl2N4
CAS number
522-51-0
IUPAC name
1-chloro-3-[12-(3-chloro-2-hydroxy-propyl)-3,12-diaza-6,9-diazoniadispiro[5.2.59.26]hexadecan-3-yl]propan-2-ol
State
State

At room temperature, dequalinium chloride is typically in a solid state. It is often used in pharmaceutical formulations in this form for ease of application and storage.

Melting point (Celsius)
253.00
Melting point (Kelvin)
526.15
Boiling point (Celsius)
358.20
Boiling point (Kelvin)
631.35
General information
Molecular weight
455.55g/mol
Molar mass
455.5520g/mol
Density
1.1400g/cm3
Appearence

Dequalinium chloride typically appears as a white or off-white crystalline powder. It is often formulated in lozenges or solutions for topical application or oral use.

Comment on solubility

Solubility of 1-chloro-3-[12-(3-chloro-2-hydroxy-propyl)-3,12-diaza-6,9-diazoniadispiro[5.2.59.26]hexadecan-3-yl]propan-2-ol

The solubility of this complex compound can be significantly influenced by its structural attributes and functional groups. Here are some key points to consider:

  • Polar Functional Groups: The presence of hydroxyl (-OH) groups typically suggests higher solubility in polar solvents such as water due to hydrogen bonding.
  • Quaternary Ammonium Ions: With diaza groups in the structure, the compound may also exhibit enhanced solubility in aqueous media, as quaternary ammonium compounds are known to be soluble in water.
  • Hydrophobic Regions: However, the overall hydrophobicity may also play a role, as larger hydrophobic regions can decrease solubility. The impact of these larger hydrophobic domains should be thoroughly evaluated.
  • Solvent Dependence: It's essential to assess different solvents, as organic solvents might provide alternate solubility profiles compared to aqueous environments.
  • Temperature Effects: Solubility may also vary with temperature. Generally, increased temperature leads to higher solubility for most solids.

In conclusion, the solubility of 1-chloro-3-[12-(3-chloro-2-hydroxy-propyl)-3,12-diaza-6,9-diazoniadispiro[5.2.59.26]hexadecan-3-yl]propan-2-ol is likely conditional upon its molecular interactions and environmental factors. Investigating these aspects will be crucial to fully understand its solubility characteristics.

Interesting facts

Interesting Facts about 1-Chloro-3-[12-(3-chloro-2-hydroxy-propyl)-3,12-diaza-6,9-diazoniadispiro[5.2.59.26]hexadecan-3-yl]propan-2-ol

This compound, with its intricate structure, belongs to a class of molecules that showcase the complexity and versatility of organic chemistry. Here are some fascinating insights:

  • Complexity in Design: The structure includes multiple functional groups, demonstrating chemists' ability to design compounds for specific properties. The presence of diaza motifs highlights the importance of nitrogen in organic synthesis.
  • Biological Relevance: Compounds like this one can potentially play a role in medicinal chemistry due to their ability to interact with biological systems. The hydroxy group suggests that it may exhibit alcoholic properties, making it a candidate for further biological evaluation.
  • Chlorine's Role: The chlorine atoms within this compound could enhance its reactivity and influence binding to biological targets. Such halogenated compounds are often more soluble and can interact differently with biological membranes.
  • Potential Applications: Given its structure, this compound could find applications in drug development, biomedical imaging, and targeted therapy. Its unique architecture may allow it to act as a novel therapeutic agent.
  • Dispirosystems: The dispiro structure not only contributes to the compound’s three-dimensional conformation but also reflects a trend in increasing interest in complex cyclic structures in drug design, which can lead to improved bioactivity.

Understanding such complex molecules is crucial for advancing fields like medicinal chemistry and materials science. As scientists continue to explore the properties of compounds like this, we move closer towards unlocking their potential in various applications.

Synonyms
PROSPIDIUM
Prospidium ion
Prospidium cation
27115-14-6
7Y2M0915RZ
Chloride, Prospidium
3,12-Bis(3-chloro-2-hydroxypropyl)-3,12-diaza-6,9-diazoniadispiro(5.2.5.2)hexadecane
Prospidin
3,12-bis(3-chloro-2-hydroxypropyl)-3,12-diaza-6,9-diazoniadispiro[5.2.5.2]hexadecane
RefChem:176599
UNII-7Y2M0915RZ
1-chloro-3-[12-(3-chloro-2-hydroxypropyl)-3,12-diaza-6,9-diazoniadispiro[5.2.59.26]hexadecan-3-yl]propan-2-ol
PROSPIDIUM [WHO-DD]
SCHEMBL443943
CHEMBL1187562
DTXSID80865098
STL069542
AKOS005689229
3,12-Diaza-6,9-diazoniadispiro[5.2.5.2]hexadecane, 3,12-bis(3-chloro-2-hydroxypropyl)-
NCI60_001284
BRD-A00604004-001-01-0
Q27269000
1-chloro-3-[12-(3-chloro-2-hydroxy-propyl)-3,12-diaza-6,9-diazoniadispiro[5.2.5^{9}.2^{6}]hexadecan-3-yl]propan-2-ol
3,12-Bis(3-chloro-2-hydroxypropyl)-3,6,9,12-tetraazadispiro[5.2.5~9~.2~6~]hexadecane-6,9-diium