Децилтриметиламмоний

Description

Decyltrimethylammonium is a quaternary ammonium salt cation with a decanoyl alkyl radical and three methyl groups at the nitrogen atom, a common structural unit for salts of decyltrimethylammonium chloride, bromide and other derivatives with various counterions.

Basic Attributes

• CAS No.: 15053-09-5
• Chemical formula: C13H30N
• Molecular Weight: 200.39
• Accurate weight: 200.238
• DSSTox ID: DTXSID10164566
• PSA Features: 0
• XLogP3: 5.3

Scope of application and structural features

Decyltrimethylammonium cation underlies a wide family of cationic surfactants and antiseptic compounds: in the form of chloride and bromide salts, it is used as a surfactant in fabric and hair softening formulations, antistatic and conditioning formulas, a template in the synthesis of mesoporous materials, and a model cationic surfactant in micellization studies. The XLogP3 value of 5.3, noticeably higher than that of the salt forms of the cation with chloride (0.84), reflects the peculiarities of calculating lipophilicity for the uncharged model structure of the cation without taking into account the counterion.

Chemical nature of the cation

Like all quaternary ammonium cations, decyltrimethylammonium carries a permanent positive charge on the nitrogen atom regardless of the pH of the environment - unlike tertiary amines, the protonation of which is reversible. A zero value of the polar surface area index (PSA) reflects the absence in the structure of oxygen and nitrogen atoms available for the formation of hydrogen bonds, in addition to the charged center itself, which is typical for cations of the alkyltrimethylammonium series.

Identification in databases

The identifier DTXSID10164566 is used in the EPA CompTox toxicology database to compare the structure of the cation with data on the toxicity and environmental behavior of its related salt forms, decyltrimethylammonium chloride and bromide, which are widely marketed as off-the-shelf cationic surfactants.

Place in the family of alkyltrimethylammonium cations

The decanoyl (C10) alkyl chain occupies an intermediate position between short-chain homologues (octyl-, hexyltrimethylammonium) and long-chain surfactant cations (dodecyl-, cetyltrimethylammonium), determining the moderate surface activity and solubility of salts based on this cation compared to longer-chain analogues.

Storage and transportation

Store in original sealed containers in a cool, dry place. The molecular mass of the cation 200.39 and the exact mass 200.238 are used when calculating the molecular masses of the salt forms of the substance - for example, the mass of the bromide salt (280.29) is the sum of the mass of the cation and the mass of the bromine anion. Storage modes are determined by the specific salt form (chloride, bromide) in which the substance is supplied to the consumer. The identifier DTXSID10164566 allows you to compare toxicity and environmental data accumulated for salt forms of the cation with the cation itself in the construction of quantitative structure-activity (QSAR) models.