(Z)-N-(3-ammoniopropyl)-N'-octadecenylpropane-1,3-diaminium acetate (CHEM045606)

IdentificationTaxonomyBiological PropertiesPhysical PropertiesToxicity ProfileSpectraConcentrationsLinksReferencesXML
Record Information
Version1.0
Creation Date2016-06-03 13:29:37 UTC
Update Date2026-03-26 23:38:13 UTC
Accession NumberCHEM045606
Identification
Common Name(Z)-N-(3-ammoniopropyl)-N'-octadecenylpropane-1,3-diaminium acetate
ClassSmall Molecule
DescriptionNot Available
Contaminant Sources
  • STOFF IDENT Compounds
Contaminant TypeNot Available
Chemical Structure
Thumb
MOLSDFPDBSMILESInChI
SynonymsNot Available
Chemical FormulaC26H56N3O2
Average Molecular Mass442.751 g/mol
Monoisotopic Mass442.436 g/mol
CAS Registry NumberNot Available
IUPAC Name[3-(acetyloxy)-3-[(3-azaniumylpropyl)azaniumyl]propyl][(1Z)-octadec-1-en-1-yl]azanium
Traditional Name[3-(acetyloxy)-3-[(3-ammoniopropyl)ammonio]propyl]((1Z)-octadec-1-en-1-yl)azanium
SMILES[H]\C(CCCCCCCCCCCCCCCC)=C(/[H])[NH2+]CCC([NH2+]CCC[NH3+])OC(C)=O
InChI IdentifierInChI=1S/C26H53N3O2/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-22-28-24-20-26(31-25(2)30)29-23-19-21-27/h18,22,26,28-29H,3-17,19-21,23-24,27H2,1-2H3/p+3/b22-18-
InChI KeyDSRDLCKVBJHOOE-PYCFMQQDSA-Q
Chemical Taxonomy
Description belongs to the class of organic compounds known as carboxylic acid esters. These are carboxylic acid derivatives in which the carbon atom from the carbonyl group is attached to an alkyl or an aryl moiety through an oxygen atom (forming an ester group).
KingdomOrganic compounds
Super ClassOrganic acids and derivatives
ClassCarboxylic acids and derivatives
Sub ClassCarboxylic acid derivatives
Direct ParentCarboxylic acid esters
Alternative Parents
Substituents
  • Carboxylic acid ester
  • Amino acid or derivatives
  • Allylamine
  • Secondary amine
  • Monocarboxylic acid or derivatives
  • Secondary aliphatic amine
  • Organic nitrogen compound
  • Organic oxygen compound
  • Organopnictogen compound
  • Organic oxide
  • Hydrocarbon derivative
  • Primary amine
  • Organooxygen compound
  • Organonitrogen compound
  • Primary aliphatic amine
  • Carbonyl group
  • Amine
  • Organic cation
  • Aliphatic acyclic compound
Molecular FrameworkAliphatic acyclic compounds
External DescriptorsNot Available
Biological Properties
StatusDetected and Not Quantified
OriginNot Available
Cellular LocationsNot Available
Biofluid LocationsNot Available
Tissue LocationsNot Available
PathwaysNot Available
ApplicationsNot Available
Biological RolesNot Available
Chemical RolesNot Available
Physical Properties
StateNot Available
AppearanceNot Available
Experimental Properties
PropertyValue
Melting PointNot Available
Boiling PointNot Available
SolubilityNot Available
Predicted Properties
PropertyValueSource
Water Solubility2.3e-06 g/LALOGPS
logP1.05ALOGPS
logP6.61ChemAxon
logS-8.4ALOGPS
pKa (Strongest Basic)9.93ChemAxon
Physiological Charge2ChemAxon
Hydrogen Acceptor Count1ChemAxon
Hydrogen Donor Count3ChemAxon
Polar Surface Area87.16 ŲChemAxon
Rotatable Bond Count25ChemAxon
Refractivity167.37 m³·mol⁻¹ChemAxon
Polarizability59.06 ųChemAxon
Number of Rings0ChemAxon
Bioavailability0ChemAxon
Rule of FiveNoChemAxon
Ghose FilterNoChemAxon
Veber's RuleNoChemAxon
MDDR-like RuleNoChemAxon
Spectra
SpectraNot Available
Toxicity Profile
Route of ExposureNot Available
Mechanism of ToxicityNot Available
MetabolismNot Available
Toxicity ValuesNot Available
Lethal DoseNot Available
Carcinogenicity (IARC Classification)Not Available
Uses/SourcesNot Available
Minimum Risk LevelNot Available
Health EffectsNot Available
SymptomsNot Available
TreatmentNot Available
Concentrations
Not Available
DrugBank IDNot Available
HMDB IDNot Available
FooDB IDNot Available
Phenol Explorer IDNot Available
KNApSAcK IDNot Available
BiGG IDNot Available
BioCyc IDNot Available
METLIN IDNot Available
PDB IDNot Available
Wikipedia LinkNot Available
Chemspider IDNot Available
ChEBI IDNot Available
PubChem Compound IDNot Available
Kegg Compound IDNot Available
YMDB IDNot Available
ECMDB IDNot Available
References
Synthesis ReferenceNot Available
MSDSNot Available
General ReferencesNot Available