Record Information
Version 1.0
Update Date 1/22/2018 12:54:54 PM
Metabolite IDPAMDB110682
Identification
Name: agmatine
Description:The dication resulting from deprotonation of the amino and guanidino groups of agmatine; major species at pH 7.3.
Structure
Thumb
Synonyms:
  • RCH2NH2
  • RCH(2)NH(2)'
  • WIDTH
  • 200);" onmouseout="return nd();">an aliphatic amine
Chemical Formula: C5H16N4 Average Molecular Weight: 132.21Monoisotopic Molecular Weight: 132.1374965344InChI Key: QYPPJABKJHAVHS-UHFFFAOYSA-PInChI: InChI=1S/C5H14N4/c6-3-1-2-4-9-5(7)8/h1-4,6H2,(H4,7,8,9)/p+2CAS number: 306-60-5IUPAC Name:{amino[(4-azaniumylbutyl)amino]methylidene}azanium Traditional IUPAC Name: agmatineSMILES:C(CCC[N+])NC(=[N+])N Chemical Taxonomy Taxonomy DescriptionThis compound belongs to the class of chemical entities known as guanidines. These are compounds containing a guanidine moiety, with the general structure (R1R2N)(R3R4N)C=N-R5. Kingdom Chemical entities Super ClassOrganic compounds Class Organic nitrogen compounds Sub ClassOrganonitrogen compounds Direct Parent Guanidines Alternative Parents Substituents Molecular Framework Aliphatic acyclic compoundsExternal Descriptors Physical PropertiesState: SolidCharge:+2 Melting point: Not AvailableExperimental Properties:
PropertyValueReference
Melting PointNot AvailableNot Available
Boiling PointNot AvailableNot Available
Water SolubilityNot AvailableNot Available
LogPNot AvailableNot Available
Predicted Properties
PropertyValueSource
Water Solubility3.61 mg/mLALOGPS
logP-1ALOGPS
logP-1.2ChemAxon
logS-1.6ALOGPS
pKa (Strongest Basic)12.61ChemAxon
Physiological Charge2ChemAxon
Hydrogen Acceptor Count4ChemAxon
Hydrogen Donor Count4ChemAxon
Polar Surface Area87.92 Å2ChemAxon
Rotatable Bond Count4ChemAxon
Refractivity48.09 m3·mol-1ChemAxon
Polarizability15.01 Å3ChemAxon
Number of Rings0ChemAxon
Bioavailability1ChemAxon
Rule of FiveYesChemAxon
Ghose FilterYesChemAxon
Veber's RuleYesChemAxon
MDDR-like RuleYesChemAxon
Biological PropertiesCellular Locations: Not AvailableReactions:
Pathways: