Itriglumide sodium (CHEM018543)

IdentificationTaxonomyBiological PropertiesPhysical PropertiesToxicity ProfileSpectraConcentrationsLinksReferencesXML
Record Information
Version1.0
Creation Date2016-05-22 05:19:40 UTC
Update Date2016-11-09 01:15:49 UTC
Accession NumberCHEM018543
Identification
Common NameItriglumide sodium
ClassSmall Molecule
DescriptionNot Available
Contaminant Sources
  • ToxCast & Tox21 Chemicals
Contaminant TypeNot Available
Chemical Structure
Thumb
MOLSDFPDBSMILESInChI
Synonyms
ValueSource
Sodium (3R)-N-(2-{8-azaspiro[4.5]decane-8-carbonyl}-4,6-dimethylphenyl)-4-carboxy-3-(naphthalen-1-yl)butanecarboximidic acidGenerator
beta-(2-((2-(azaspiro(4.5)Dec-8-ylcarbonyl)-4,6-dimethylphenyl)amino)-2-oxoethyl)-(R)-1-naphthalenepropanoic acidMeSH
Chemical FormulaC33H37N2NaO4
Average Molecular Mass548.659 g/mol
Monoisotopic Mass548.265 g/mol
CAS Registry NumberNOCAS_45775
IUPAC Namesodium (3R)-N-(2-{8-azaspiro[4.5]decane-8-carbonyl}-4,6-dimethylphenyl)-4-carboxy-3-(naphthalen-1-yl)butanecarboximidate
Traditional Namesodium (3R)-N-(2-{8-azaspiro[4.5]decane-8-carbonyl}-4,6-dimethylphenyl)-4-carboxy-3-(naphthalen-1-yl)butanecarboximidate
SMILES[Na+].[H][C@](CC(O)=O)(CC([O-])=NC1=C(C)C=C(C)C=C1C(=O)N1CCC2(CCCC2)CC1)C1=CC=CC2=CC=CC=C12
InChI IdentifierInChI=1S/C33H38N2O4.Na/c1-22-18-23(2)31(28(19-22)32(39)35-16-14-33(15-17-35)12-5-6-13-33)34-29(36)20-25(21-30(37)38)27-11-7-9-24-8-3-4-10-26(24)27;/h3-4,7-11,18-19,25H,5-6,12-17,20-21H2,1-2H3,(H,34,36)(H,37,38);/q;+1/p-1/t25-;/m1./s1
InChI KeyPOCBIGAWFDIUCL-VQIWEWKSSA-M
Chemical Taxonomy
Description belongs to the class of organic compounds known as n-benzoylpiperidines. These are heterocyclic Compounds containing a piperidine ring conjugated to a benzyl group through one nitrogen ring atom.
KingdomOrganic compounds
Super ClassOrganoheterocyclic compounds
ClassPiperidines
Sub ClassN-acylpiperidines
Direct ParentN-benzoylpiperidines
Alternative Parents
Substituents
  • N-benzoylpiperidine
  • Acylaminobenzoic acid or derivatives
  • Azaspirodecane
  • Naphthalene
  • Benzamide
  • Benzoic acid or derivatives
  • Anilide
  • N-arylamide
  • M-xylene
  • Xylene
  • Benzoyl
  • Monocyclic benzene moiety
  • Benzenoid
  • Fatty amide
  • Fatty acyl
  • Tertiary carboxylic acid amide
  • Vinylogous amide
  • Carboxamide group
  • Carboxylic acid salt
  • Secondary carboxylic acid amide
  • Carboxylic acid derivative
  • Carboxylic acid
  • Azacycle
  • Monocarboxylic acid or derivatives
  • Organic alkali metal salt
  • Organic oxygen compound
  • Organic salt
  • Organic nitrogen compound
  • Organic zwitterion
  • Carbonyl group
  • Hydrocarbon derivative
  • Organopnictogen compound
  • Organic oxide
  • Organic sodium salt
  • Organonitrogen compound
  • Organooxygen compound
  • Aromatic heteropolycyclic compound
Molecular FrameworkAromatic heteropolycyclic 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 Solubility0.00026 g/LALOGPS
logP5.58ALOGPS
logP6.81ChemAxon
logS-6.3ALOGPS
pKa (Strongest Acidic)4.16ChemAxon
pKa (Strongest Basic)0.46ChemAxon
Physiological Charge-1ChemAxon
Hydrogen Acceptor Count5ChemAxon
Hydrogen Donor Count1ChemAxon
Polar Surface Area93.03 ŲChemAxon
Rotatable Bond Count7ChemAxon
Refractivity166.33 m³·mol⁻¹ChemAxon
Polarizability57.99 ųChemAxon
Number of Rings5ChemAxon
Bioavailability0ChemAxon
Rule of FiveNoChemAxon
Ghose FilterNoChemAxon
Veber's RuleNoChemAxon
MDDR-like RuleYesChemAxon
Spectra
Spectra
Spectrum TypeDescriptionSplash KeyView
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-0a59-0131490000-ae25e1df80f1db4f7eeeSpectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-01vo-0589320000-604267c0e47bb1d75cbfSpectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-0i00-0923000000-3ba6707adfac6435ca27Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-0a4j-0000290000-6870a0ba82f4f0ec5b2dSpectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-0bvi-1535790000-d221b2787dea0e3f667fSpectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-000i-3942000000-8a9013195e96771e7941Spectrum
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 ID6604120
Kegg Compound IDNot Available
YMDB IDNot Available
ECMDB IDNot Available
References
Synthesis ReferenceNot Available
MSDSNot Available
General ReferencesNot Available