Record Information
Version1.0
Creation Date2015-04-12 20:34:58 UTC
Update Date2015-06-24 01:50:18 UTC
PhytoBank IDPHY0001574
Secondary Accession NumbersNone
Metabolite Identification
NameMuscaridin
Description(4,5-dihydroxyhexyl)trimethylazanium belongs to the class of organic compounds known as tetraalkylammonium salts. These are organonitrogen compounds containing a quaternary ammonium substituted with four alkyl chains (4,5-dihydroxyhexyl)trimethylazanium is an extremely weak basic (essentially neutral) compound (based on its pKa).
Structure
Thumb
SynonymsNot Available
Chemical FormulaC9H22NO2
Average Molecular Weight176.279
Monoisotopic Molecular Weight176.164505373
IUPAC Name(4,5-dihydroxyhexyl)trimethylazanium
Traditional Name(4,5-dihydroxyhexyl)trimethylazanium
CAS Registry NumberNot Available
Alternate CAS Registry NumberNot Available
SMILESCC(O)C(O)CCC[N+](C)(C)C
InChI IdentifierInChI=1S/C9H22NO2/c1-8(11)9(12)6-5-7-10(2,3)4/h8-9,11-12H,5-7H2,1-4H3/q+1
InChI KeyLPZBCQRFTKPWLL-UHFFFAOYSA-N
Chemical Taxonomy
Description Belongs to the class of organic compounds known as tetraalkylammonium salts. These are organonitrogen compounds containing a quaternary ammonium substituted with four alkyl chains.
KingdomOrganic compounds
Super ClassOrganic nitrogen compounds
ClassOrganonitrogen compounds
Sub ClassQuaternary ammonium salts
Direct ParentTetraalkylammonium salts
Alternative Parents
Substituents
  • Tetraalkylammonium salt
  • Secondary alcohol
  • 1,2-diol
  • Organic oxygen compound
  • Hydrocarbon derivative
  • Organooxygen compound
  • Amine
  • Alcohol
  • Organic cation
  • Aliphatic acyclic compound
Molecular FrameworkAliphatic acyclic compounds
External DescriptorsNot Available
Physical Properties
Predicted Properties
PropertyValueSource
Water Solubility1.04 g/LALOGPS
logP-3.3ALOGPS
logP-4.3ChemAxon
logS-2.3ALOGPS
pKa (Strongest Acidic)14.03ChemAxon
pKa (Strongest Basic)-3ChemAxon
Physiological Charge1ChemAxon
Hydrogen Acceptor Count2ChemAxon
Hydrogen Donor Count2ChemAxon
Polar Surface Area40.46 ŲChemAxon
Rotatable Bond Count5ChemAxon
Refractivity62.09 m³·mol⁻¹ChemAxon
Polarizability21.39 ųChemAxon
Number of Rings0ChemAxon
BioavailabilityYesChemAxon
Rule of FiveYesChemAxon
Ghose FilterNoChemAxon
Veber's RuleNoChemAxon
MDDR-like RuleNoChemAxon
Spectra
SpectraNot Available
Species of Origin
Species ListAmanita muscaria (L. Fr.) Hook.
HMDB IDNot Available
DrugBank IDNot Available
Phenol Explorer Compound IDNot Available
FooDB IDNot Available
KNApSAcK IDNot Available
Chemspider IDNot Available
KEGG Compound IDNot Available
BioCyc IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem Compound12313007
PDB IDNot Available
ChEBI IDNot Available
References
General ReferencesNot Available