<?xml version="1.0" encoding="UTF-8"?>
<compound>
  <version>1.0</version>
  <creation_date>2010-04-08 22:05:44 UTC</creation_date>
  <update_date>2020-09-17 15:31:43 UTC</update_date>
  <accession>FDB003299</accession>
  <name>Neurine</name>
  <description>N, N, N-Trimethylethenaminium hydroxide, also known as neurine, is an alkaloid found in egg yolk, brain, bile and in cadavers. It is formed during putrefaction of biological tissues by the dehydration of choline. It is a poisonous, syrupy liquid with a fishy odor. Neurine is a quaternary ammonium salt with three methyl groups and one vinyl group attached to the nitrogen atom. Synthetically, neurine can be prepared by the reaction of acetylene with trimethylamine. Neurine is unstable and decomposes readily to form trimethylamine.</description>
  <synonyms>
    <synonym>Ammonium, trimethylvinyl-, hydroxide</synonym>
    <synonym>Ethenaminium, N,N,N-trimethyl-, hydroxide (9CI)</synonym>
    <synonym>N,N,N-Trimethylethenaminium hydroxide</synonym>
    <synonym>Neirin</synonym>
    <synonym>Neirine</synonym>
    <synonym>Neurin</synonym>
    <synonym>Neurine</synonym>
    <synonym>Trimethyl vinyl ammonium hydroxide</synonym>
    <synonym>Trimethyl(vinyl)ammonium hydroxide</synonym>
    <synonym>Vinyltrimethylammonium hydroxide</synonym>
    <synonym>Vitaloid</synonym>
  </synonyms>
  <chemical_formula>C5H13NO</chemical_formula>
  <average_molecular_weight>103.1628</average_molecular_weight>
  <monisotopic_moleculate_weight>103.099714043</monisotopic_moleculate_weight>
  <iupac_name>ethenyltrimethylazanium hydroxide</iupac_name>
  <traditional_iupac>ethenyltrimethylazanium hydroxide</traditional_iupac>
  <cas_registry_number>463-88-7</cas_registry_number>
  <smiles>[OH-].C[N+](C)(C)C=C</smiles>
  <inchi>InChI=1S/C5H12N.H2O/c1-5-6(2,3)4;/h5H,1H2,2-4H3;1H2/q+1;/p-1</inchi>
  <inchikey>NIPLIJLVGZCKMP-UHFFFAOYSA-M</inchikey>
  <taxonomy>
    <description> belongs to the class of organic compounds known as alkaloids and derivatives. These are naturally occurring chemical compounds that contain mostly basic nitrogen atoms. This group also includes some related compounds with neutral and even weakly acidic properties. Also some synthetic compounds of similar structure are attributed to alkaloids. In addition to carbon, hydrogen and nitrogen, alkaloids may also contain oxygen, sulfur and more rarely other elements such as chlorine, bromine, and phosphorus.</description>
    <direct_parent>Alkaloids and derivatives</direct_parent>
    <kingdom>Organic compounds</kingdom>
    <super_class>Alkaloids and derivatives</super_class>
    <class/>
    <sub_class/>
    <molecular_framework>Aliphatic acyclic compounds</molecular_framework>
    <alternative_parents>
      <alternative_parent>Allylamines</alternative_parent>
      <alternative_parent>Hydrocarbon derivatives</alternative_parent>
      <alternative_parent>Organic oxides</alternative_parent>
      <alternative_parent>Organic oxoanionic compounds</alternative_parent>
      <alternative_parent>Organic salts</alternative_parent>
      <alternative_parent>Organopnictogen compounds</alternative_parent>
      <alternative_parent>Quaternary ammonium salts</alternative_parent>
    </alternative_parents>
    <substituents>
      <substituent>Aliphatic acyclic compound</substituent>
      <substituent>Alkaloid or derivatives</substituent>
      <substituent>Allylamine</substituent>
      <substituent>Amine</substituent>
      <substituent>Hydrocarbon derivative</substituent>
      <substituent>Organic hydroxide</substituent>
      <substituent>Organic nitrogen compound</substituent>
      <substituent>Organic oxide</substituent>
      <substituent>Organic oxygen compound</substituent>
      <substituent>Organic salt</substituent>
      <substituent>Organonitrogen compound</substituent>
      <substituent>Organopnictogen compound</substituent>
      <substituent>Quaternary ammonium salt</substituent>
    </substituents>
    <external_descriptors>
    </external_descriptors>
  </taxonomy>
  <state/>
  <predicted_properties>
    <property>
      <kind>logp</kind>
      <value>-1.03</value>
      <source>ALOGPS</source>
    </property>
    <property>
      <kind>logs</kind>
      <value>-1.02</value>
      <source>ALOGPS</source>
    </property>
    <property>
      <kind>solubility</kind>
      <value>9.80e+00 g/l</value>
      <source>ALOGPS</source>
    </property>
  </predicted_properties>
  <experimental_properties>
    <property>
      <kind>melting_point</kind>
      <value>&lt; 25 oC</value>
    </property>
  </experimental_properties>
  <property>
    <kind>logp</kind>
    <value>-3.5</value>
    <source>ChemAxon</source>
  </property>
  <property>
    <kind>iupac</kind>
    <value>ethenyltrimethylazanium hydroxide</value>
    <source>ChemAxon</source>
  </property>
  <property>
    <kind>average_mass</kind>
    <value>103.1628</value>
    <source>ChemAxon</source>
  </property>
  <property>
    <kind>mono_mass</kind>
    <value>103.099714043</value>
    <source>ChemAxon</source>
  </property>
  <property>
    <kind>smiles</kind>
    <value>[OH-].C[N+](C)(C)C=C</value>
    <source>ChemAxon</source>
  </property>
  <property>
    <kind>formula</kind>
    <value>C5H13NO</value>
    <source>ChemAxon</source>
  </property>
  <property>
    <kind>inchi</kind>
    <value>InChI=1S/C5H12N.H2O/c1-5-6(2,3)4;/h5H,1H2,2-4H3;1H2/q+1;/p-1</value>
    <source>ChemAxon</source>
  </property>
  <property>
    <kind>inchikey</kind>
    <value>NIPLIJLVGZCKMP-UHFFFAOYSA-M</value>
    <source>ChemAxon</source>
  </property>
  <property>
    <kind>polar_surface_area</kind>
    <value>0</value>
    <source>ChemAxon</source>
  </property>
  <property>
    <kind>refractivity</kind>
    <value>39.59</value>
    <source>ChemAxon</source>
  </property>
  <property>
    <kind>polarizability</kind>
    <value>10.9</value>
    <source>ChemAxon</source>
  </property>
  <property>
    <kind>rotatable_bond_count</kind>
    <value>1</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>0</value>
    <source>ChemAxon</source>
  </property>
  <pathways>
  </pathways>
  <spectra>
    <spectrum>
      <type>Specdb::CMs</type>
      <spectrum_id>14639</spectrum_id>
    </spectrum>
    <spectrum>
      <type>Specdb::MsMs</type>
      <spectrum_id>298336</spectrum_id>
    </spectrum>
    <spectrum>
      <type>Specdb::MsMs</type>
      <spectrum_id>298337</spectrum_id>
    </spectrum>
    <spectrum>
      <type>Specdb::MsMs</type>
      <spectrum_id>298338</spectrum_id>
    </spectrum>
    <spectrum>
      <type>Specdb::MsMs</type>
      <spectrum_id>340078</spectrum_id>
    </spectrum>
    <spectrum>
      <type>Specdb::MsMs</type>
      <spectrum_id>340079</spectrum_id>
    </spectrum>
    <spectrum>
      <type>Specdb::MsMs</type>
      <spectrum_id>340080</spectrum_id>
    </spectrum>
  </spectra>
  <hmdb_id>HMDB31259</hmdb_id>
  <pubchem_compound_id/>
  <chemspider_id/>
  <kegg_id/>
  <chebi_id/>
  <biocyc_id/>
  <het_id/>
  <wikipidia/>
  <vmh_id/>
  <fbonto_id/>
  <foodb_id/>
  <general_references>
    <reference>#&lt;Reference:0x000055ce3364be58&gt;</reference>
  </general_references>
  <foods>
  </foods>
  <flavors>
  </flavors>
  <enzymes>
  </enzymes>
  <health_effects>
  </health_effects>
</compound>
