CHIMASSORB 966 (CHEM044755)

IdentificationTaxonomyBiological PropertiesPhysical PropertiesToxicity ProfileSpectraConcentrationsLinksReferencesXML
Record Information
Version1.0
Creation Date2016-06-03 12:32:44 UTC
Update Date2016-11-09 01:23:12 UTC
Accession NumberCHEM044755
Identification
Common NameCHIMASSORB 966
ClassSmall Molecule
DescriptionNot Available
Contaminant Sources
  • STOFF IDENT Compounds
Contaminant TypeNot Available
Chemical Structure
Thumb
MOLSDFPDBSMILESInChI
SynonymsNot Available
Chemical FormulaC70H132N16
Average Molecular Mass1197.938 g/mol
Monoisotopic Mass1197.082 g/mol
CAS Registry NumberNot Available
IUPAC Name2,9,15,22-tetrakis(2,2,6,6-tetramethylpiperidin-4-yl)-N12,N25-bis(2,4,4-trimethylpentan-2-yl)-2,9,11,13,15,22,24,26,27,28-decaazatricyclo[21.3.1.1^{10,14}]octacosa-1(27),10(28),11,13,23,25-hexaene-12,25-diamine
Traditional Name2,9,15,22-tetrakis(2,2,6,6-tetramethylpiperidin-4-yl)-N12,N25-bis(2,4,4-trimethylpentan-2-yl)-2,9,11,13,15,22,24,26,27,28-decaazatricyclo[21.3.1.1^{10,14}]octacosa-1(27),10(28),11,13,23,25-hexaene-12,25-diamine
SMILESCC(C)(C)CC(C)(C)NC1=NC2=NC(=N1)N(CCCCCCN(C1CC(C)(C)NC(C)(C)C1)C1=NC(NC(C)(C)CC(C)(C)C)=NC(=N1)N(CCCCCCN2C1CC(C)(C)NC(C)(C)C1)C1CC(C)(C)NC(C)(C)C1)C1CC(C)(C)NC(C)(C)C1
InChI IdentifierInChI=1S/C70H132N16/c1-59(2,3)47-69(23,24)77-53-71-55-75-56(72-53)84(50-41-63(11,12)80-64(13,14)42-50)36-32-28-30-34-38-86(52-45-67(19,20)82-68(21,22)46-52)58-74-54(78-70(25,26)48-60(4,5)6)73-57(76-58)85(51-43-65(15,16)81-66(17,18)44-51)37-33-29-27-31-35-83(55)49-39-61(7,8)79-62(9,10)40-49/h49-52,79-82H,27-48H2,1-26H3,(H,71,72,75,77)(H,73,74,76,78)
InChI KeyQMXSCDIANZDPCU-UHFFFAOYSA-N
Chemical Taxonomy
Description belongs to the class of organic compounds known as dialkylarylamines. These are aliphatic aromatic amines in which the amino group is linked to two aliphatic chains and one aromatic group.
KingdomOrganic compounds
Super ClassOrganic nitrogen compounds
ClassOrganonitrogen compounds
Sub ClassAmines
Direct ParentDialkylarylamines
Alternative Parents
Substituents
  • Dialkylarylamine
  • Secondary aliphatic/aromatic amine
  • Aminotriazine
  • Amino-1,3,5-triazine
  • 1,3,5-triazine
  • Triazine
  • Piperidine
  • Heteroaromatic compound
  • Azacycle
  • Organoheterocyclic compound
  • Secondary amine
  • Secondary aliphatic amine
  • Organopnictogen compound
  • Hydrocarbon derivative
  • 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 Solubility0.0056 g/LALOGPS
logP8.06ALOGPS
logP15.12ChemAxon
logS-5.3ALOGPS
pKa (Strongest Basic)10.94ChemAxon
Physiological Charge6ChemAxon
Hydrogen Acceptor Count16ChemAxon
Hydrogen Donor Count6ChemAxon
Polar Surface Area162.48 ŲChemAxon
Rotatable Bond Count12ChemAxon
Refractivity373.3 m³·mol⁻¹ChemAxon
Polarizability150.72 ųChemAxon
Number of Rings7ChemAxon
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, Positivesplash10-0002-1900000000-7bdc3af04ea1525f8e9cSpectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-000j-6900000001-1ae7e6611b1bfcf9a4bcSpectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-022c-4700000009-6e87c6a5f62fd8a14ad2Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-0002-0900000000-6283c8675edc446201ddSpectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-052b-5900000000-55e43ee65936df9733b2Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-004l-9300000003-feadfd50266f23b3d7bfSpectrum
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 ID20768156
Kegg Compound IDNot Available
YMDB IDNot Available
ECMDB IDNot Available
References
Synthesis ReferenceNot Available
MSDSNot Available
General ReferencesNot Available