Imidodicarbonic diamide, N,N',2-tris(6-isocyanatohexyl)- (CHEM012239)

IdentificationTaxonomyBiological PropertiesPhysical PropertiesToxicity ProfileSpectraConcentrationsLinksReferencesXML
Record Information
Version1.0
Creation Date2016-05-19 03:52:07 UTC
Update Date2016-11-09 01:14:32 UTC
Accession NumberCHEM012239
Identification
Common NameImidodicarbonic diamide, N,N',2-tris(6-isocyanatohexyl)-
ClassSmall Molecule
DescriptionA derivative of biuret having three 6-isocyanatohexyl groups at the 1-, 3- and 5-positions.
Contaminant Sources
  • HPV EPA Chemicals
Contaminant TypeNot Available
Chemical Structure
Thumb
MOLSDFPDBSMILESInChI
Synonyms
ValueSource
HDI-BTChEBI
Hexamethylene diisocyanate biuretChEBI
N,N',2-tris(6-isocyanatohexyl)-imidodicarbonic diamideChEBI
N,N,N'-tris(6-isocyanatohexyl)dicarbonimidic diamideChEBI
Tris(6-isocyanatohexyl) biuretChEBI
Tris(isocyanatohexyl)biuretChEBI
Hexamethylene diisocyanic acid biuretGenerator
Chemical FormulaC23H38N6O5
Average Molecular Mass478.594 g/mol
Monoisotopic Mass478.290 g/mol
CAS Registry Number4035-89-6
IUPAC NameN-(6-isocyanatohexyl)-1-[(6-isocyanatohexyl)[(6-isocyanatohexyl)-C-hydroxycarbonimidoyl]amino]methanimidic acid
Traditional NameN-(6-isocyanatohexyl)-1-[(6-isocyanatohexyl)[(6-isocyanatohexyl)-C-hydroxycarbonimidoyl]amino]methanimidic acid
SMILESOC(=NCCCCCCN=C=O)N(CCCCCCN=C=O)C(O)=NCCCCCCN=C=O
InChI IdentifierInChI=1S/C23H38N6O5/c30-19-24-13-7-1-3-10-16-27-22(33)29(18-12-6-5-9-15-26-21-32)23(34)28-17-11-4-2-8-14-25-20-31/h1-18H2,(H,27,33)(H,28,34)
InChI KeyQKOWXXDOHMJOMQ-UHFFFAOYSA-N
Chemical Taxonomy
Description belongs to the class of organic compounds known as isoureas. These are organic compounds containing the isourea group, with the general structure R1N(R2)C(=NR3)OR4, or its hydrocarbyl derivatives (R1,R2,R3,R4=H, alkyl, aryl).
KingdomOrganic compounds
Super ClassOrganic acids and derivatives
ClassCarboximidic acids and derivatives
Sub ClassCarboximidic acids
Direct ParentIsoureas
Alternative Parents
Substituents
  • Isourea
  • Isocyanate
  • Organic 1,3-dipolar compound
  • Propargyl-type 1,3-dipolar organic compound
  • Carboximidamide
  • Organic nitrogen compound
  • Organic oxygen compound
  • Organopnictogen compound
  • Organic oxide
  • Hydrocarbon derivative
  • Organooxygen compound
  • Organonitrogen compound
  • Aliphatic acyclic compound
Molecular FrameworkAliphatic acyclic compounds
External Descriptors
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 Solubility0.066 g/LALOGPS
logP3.7ALOGPS
logP4.1ChemAxon
logS-3.9ALOGPS
pKa (Strongest Acidic)4.83ChemAxon
pKa (Strongest Basic)3.63ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count11ChemAxon
Hydrogen Donor Count2ChemAxon
Polar Surface Area156.71 ŲChemAxon
Rotatable Bond Count21ChemAxon
Refractivity127.76 m³·mol⁻¹ChemAxon
Polarizability55.26 ųChemAxon
Number of Rings0ChemAxon
Bioavailability0ChemAxon
Rule of FiveNoChemAxon
Ghose FilterNoChemAxon
Veber's RuleNoChemAxon
MDDR-like RuleNoChemAxon
Spectra
Spectra
Spectrum TypeDescriptionSplash KeyView
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-03di-0529400000-1993ab32d00a7920abe3Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-0296-1964000000-49ce27b731bd75ebdf0dSpectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-002f-2931000000-3d53dd6adba9b3baf5d4Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-056r-2308900000-7f798b5fdc8e44986146Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-0006-9306400000-e2925f5e390939f7f0acSpectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-0006-9753000000-5498229d96ca83c4fc06Spectrum
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 ID59101
PubChem Compound ID19950
Kegg Compound IDNot Available
YMDB IDNot Available
ECMDB IDNot Available
References
Synthesis ReferenceNot Available
MSDSNot Available
General References
1. https://www.ncbi.nlm.nih.gov/pubmed/?term=11836021