1,1'-(1,4-Dihydro-4-nonyl-3,5-pyridinediyl)bis[1-dodecanone] (CHEM029420)

IdentificationTaxonomyBiological PropertiesPhysical PropertiesToxicity ProfileSpectraConcentrationsLinksReferencesXML
Record Information
Version1.0
Creation Date2016-05-26 01:09:41 UTC
Update Date2016-11-09 01:18:52 UTC
Accession NumberCHEM029420
Identification
Common Name1,1'-(1,4-Dihydro-4-nonyl-3,5-pyridinediyl)bis[1-dodecanone]
ClassSmall Molecule
Description1,1'-(1,4-Dihydro-4-nonyl-3,5-pyridinediyl)bis[1-dodecanone] is found in herbs and spices. 1,1'-(1,4-Dihydro-4-nonyl-3,5-pyridinediyl)bis[1-dodecanone] is an alkaloid from Houttuynia cordata (Yu Xing Cao
Contaminant Sources
  • FooDB Chemicals
Contaminant TypeNot Available
Chemical Structure
Thumb
MOLSDFPDBSMILESInChI
Synonyms
ValueSource
1,1'-(1,4-dihydro-4-Nonyl-3,5-pyridinediyl)bis[1-dodecanone], 9ciHMDB
1-Phenylsulfanyl-N,N-dipropan-2-yl-formamideHMDB
Chemical FormulaC38H69NO2
Average Molecular Mass571.960 g/mol
Monoisotopic Mass571.533 g/mol
CAS Registry Number158528-02-0
IUPAC Name1-(5-dodecanoyl-4-nonyl-1,4-dihydropyridin-3-yl)dodecan-1-one
Traditional Name1-(5-dodecanoyl-4-nonyl-1,4-dihydropyridin-3-yl)dodecan-1-one
SMILESCCCCCCCCCCCC(=O)C1=CNC=C(C1CCCCCCCCC)C(=O)CCCCCCCCCCC
InChI IdentifierInChI=1S/C38H69NO2/c1-4-7-10-13-16-18-21-24-27-30-37(40)35-32-39-33-36(34(35)29-26-23-20-15-12-9-6-3)38(41)31-28-25-22-19-17-14-11-8-5-2/h32-34,39H,4-31H2,1-3H3
InChI KeyCWQUIDDWEBMILK-UHFFFAOYSA-N
Chemical Taxonomy
Description belongs to the class of organic compounds known as dihydropyridines. Dihydropyridines are compounds containing a dihydropyridine moiety, which is a semi-saturated pyridine derivative with two double bonds.
KingdomOrganic compounds
Super ClassOrganoheterocyclic compounds
ClassPyridines and derivatives
Sub ClassHydropyridines
Direct ParentDihydropyridines
Alternative Parents
Substituents
  • Dihydropyridine
  • Vinylogous amide
  • Ketone
  • Secondary aliphatic amine
  • Enamine
  • Secondary amine
  • Azacycle
  • Allylamine
  • Carbonyl group
  • Organooxygen compound
  • Organonitrogen compound
  • Organic oxygen compound
  • Amine
  • Organopnictogen compound
  • Hydrocarbon derivative
  • Organic nitrogen compound
  • Organic oxide
  • Aliphatic heteromonocyclic compound
Molecular FrameworkAliphatic heteromonocyclic 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 Solubility2.5e-05 g/LALOGPS
logP10.03ALOGPS
logP13.46ChemAxon
logS-7.4ALOGPS
pKa (Strongest Basic)2.65ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count3ChemAxon
Hydrogen Donor Count1ChemAxon
Polar Surface Area46.17 ŲChemAxon
Rotatable Bond Count30ChemAxon
Refractivity179.55 m³·mol⁻¹ChemAxon
Polarizability77.4 ųChemAxon
Number of Rings1ChemAxon
Bioavailability0ChemAxon
Rule of FiveNoChemAxon
Ghose FilterNoChemAxon
Veber's RuleNoChemAxon
MDDR-like RuleNoChemAxon
Spectra
Spectra
Spectrum TypeDescriptionSplash KeyView
Predicted GC-MSPredicted GC-MS Spectrum - GC-MS (Non-derivatized) - 70eV, Positivesplash10-014l-7300940000-8d0903c01fdbdf8e79deSpectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-00di-0000190000-fa1cea97b918ea089aa9Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-0avl-1614980000-3cdb6e9b4a2f42aa1f8cSpectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-05mx-1923320000-73710bc066b446cb6334Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-00di-0000090000-bc8c0a36bc45646241fbSpectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-00di-0103590000-31dc7971b885ecbddaa9Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-000e-0193520000-82281476690b3c6532b0Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-00di-0001090000-6ced32ff41387b98dee3Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-00di-0001290000-e9a9e863ab82274f223fSpectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-03xu-0110950000-d1c87d469b80066fd21fSpectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-00di-0000090000-9f1aacaceaa907b97c5dSpectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-022i-1300950000-3a3edaf3eca3473057acSpectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-0a5d-9302510000-0854fe189715669fcb68Spectrum
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 IDHMDB0035519
FooDB IDFDB014211
Phenol Explorer IDNot Available
KNApSAcK IDC00055140
BiGG IDNot Available
BioCyc IDNot Available
METLIN IDNot Available
PDB IDNot Available
Wikipedia LinkNot Available
Chemspider ID30777093
ChEBI IDNot Available
PubChem Compound ID101420523
Kegg Compound IDNot Available
YMDB IDNot Available
ECMDB IDNot Available
References
Synthesis ReferenceNot Available
MSDSNot Available
General References
1. Yannai, Shmuel. (2004) Dictionary of food compounds with CD-ROM: Additives, flavors, and ingredients. Boca Raton: Chapman & Hall/CRC.