<?xml version="1.0" encoding="UTF-8"?>
<compound>
  <version>1.0</version>
  <creation_date>2016-06-03 12:58:13 UTC</creation_date>
  <update_date>2026-03-26 23:05:28 UTC</update_date>
  <accession/>
  <common_name>trimethyloctadecylammonium</common_name>
  <class>SmallMolecule</class>
  <description>trimethyloctadecylammonium belongs to the quaternary ammonium salts, a subclass of organonitrogen compounds within the organic compounds. This compound has the formula C21H46N and an average molecular weight of 312.61 g/mol.

In industrial applications, trimethyloctadecylammonium serves multiple roles, functioning as a preservative, anti-static agent, stabilizing agent, and emulsifier. It is additionally utilized as a softener and conditioner. The compound is found in or released from 17 recorded sources. These include electrical and electronic equipment, specifically fixed capacitors, electrodes, electric switches, conductive bodies characterized by the conductive materials, coils, and their manufacture, along with four additional sources. It is present in household cleaning and consumer products, such as soap detergents, perfumes within detergents and soaps, bleaching agents, cigar cigarettes, and tobacco smoke filters. Furthermore, it is associated with food, food processing and cookware, including food preservation and fermentation processes for beer. The compound is also found in indoor air, representing air, dust and atmospheric transport. The recorded exposure route for this substance is inhalation.</description>
  <categories/>
  <types/>
  <synonyms/>
  <chemical_formula>C21H46N</chemical_formula>
  <average_molecular_weight>312.605</average_molecular_weight>
  <monisotopic_moleculate_weight>312.362476905</monisotopic_moleculate_weight>
  <iupac_name>trimethyl(octadecyl)azanium</iupac_name>
  <traditional_iupac>trimethyl(octadecyl)azanium</traditional_iupac>
  <cas_registry_number>112-03-8</cas_registry_number>
  <smiles>CCCCCCCCCCCCCCCCCC[N+](C)(C)C</smiles>
  <inchi>InChI=1S/C21H46N/c1-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22(2,3)4/h5-21H2,1-4H3/q+1</inchi>
  <inchikey>PDSVZUAJOIQXRK-UHFFFAOYSA-N</inchikey>
  <taxonomy>
    <kingdom>Organic compounds</kingdom>
    <super_class>Organic nitrogen compounds</super_class>
    <class>Organonitrogen compounds</class>
    <sub_class>Quaternary ammonium salts</sub_class>
    <direct_parent>Tetraalkylammonium salts</direct_parent>
    <alternate_parents>
      <alternative_parent>Amines</alternative_parent>
      <alternative_parent>Hydrocarbon derivatives</alternative_parent>
      <alternative_parent>Organic cations</alternative_parent>
      <alternative_parent>Organic salts</alternative_parent>
      <alternative_parent>Organopnictogen compounds</alternative_parent>
    </alternate_parents>
    <substituents>
      <substituent>Aliphatic acyclic compound</substituent>
      <substituent>Amine</substituent>
      <substituent>Hydrocarbon derivative</substituent>
      <substituent>Organic cation</substituent>
      <substituent>Organic salt</substituent>
      <substituent>Organopnictogen compound</substituent>
      <substituent>Tetraalkylammonium salt</substituent>
    </substituents>
    <molecular_framework>Aliphatic acyclic compounds</molecular_framework>
    <descriptors/>
  </taxonomy>
  <status>Detected and Not Quantified</status>
  <origin/>
  <cellular_locations/>
  <biofluid_locations/>
  <tissue_locations/>
  <pathways/>
  <state/>
  <appearance/>
  <experimental_properties/>
  <predicted_properties>
    <property>
      <kind>logp</kind>
      <value>3.89</value>
      <source>ALOGPS</source>
    </property>
    <property>
      <kind>logs</kind>
      <value>-7.91</value>
      <source>ALOGPS</source>
    </property>
    <property>
      <kind>solubility</kind>
      <value>4.24e-06 g/l</value>
      <source>ALOGPS</source>
    </property>
    <property>
      <kind>logp</kind>
      <value>3.58</value>
      <source>ChemAxon</source>
    </property>
    <property>
      <kind>iupac</kind>
      <value>trimethyl(octadecyl)azanium</value>
      <source>ChemAxon</source>
    </property>
    <property>
      <kind>average_mass</kind>
      <value>312.605</value>
      <source>ChemAxon</source>
    </property>
    <property>
      <kind>mono_mass</kind>
      <value>312.362476905</value>
      <source>ChemAxon</source>
    </property>
    <property>
      <kind>smiles</kind>
      <value>CCCCCCCCCCCCCCCCCC[N+](C)(C)C</value>
      <source>ChemAxon</source>
    </property>
    <property>
      <kind>formula</kind>
      <value>C21H46N</value>
      <source>ChemAxon</source>
    </property>
    <property>
      <kind>inchi</kind>
      <value>InChI=1S/C21H46N/c1-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22(2,3)4/h5-21H2,1-4H3/q+1</value>
      <source>ChemAxon</source>
    </property>
    <property>
      <kind>inchikey</kind>
      <value>PDSVZUAJOIQXRK-UHFFFAOYSA-N</value>
      <source>ChemAxon</source>
    </property>
    <property>
      <kind>polar_surface_area</kind>
      <value>0</value>
      <source>ChemAxon</source>
    </property>
    <property>
      <kind>refractivity</kind>
      <value>114.19</value>
      <source>ChemAxon</source>
    </property>
    <property>
      <kind>polarizability</kind>
      <value>45.44</value>
      <source>ChemAxon</source>
    </property>
    <property>
      <kind>rotatable_bond_count</kind>
      <value>17</value>
      <source>ChemAxon</source>
    </property>
    <property>
      <kind>acceptor_count</kind>
      <value>0</value>
      <source>ChemAxon</source>
    </property>
    <property>
      <kind>donor_count</kind>
      <value>0</value>
      <source>ChemAxon</source>
    </property>
    <property>
      <kind>physiological_charge</kind>
      <value>1</value>
      <source>ChemAxon</source>
    </property>
    <property>
      <kind>formal_charge</kind>
      <value>1</value>
      <source>ChemAxon</source>
    </property>
  </predicted_properties>
  <route_of_exposure/>
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  <metabolism/>
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  <lethaldose/>
  <carcinogenicity/>
  <use_source/>
  <min_risk_level/>
  <health_effects>#&lt;HealthEffect::ActiveRecord_Associations_CollectionProxy:0x00007f726796c950&gt;</health_effects>
  <symptoms/>
  <treatment/>
  <drugbank_id/>
  <hmdb_id/>
  <pubchem_compound_id>8156</pubchem_compound_id>
  <chembl_id/>
  <chemspider_id>7864</chemspider_id>
  <kegg_id/>
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  <chebi_id/>
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</compound>
