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Record Information
Version5.0
StatusDetected but not Quantified
Creation Date2021-09-10 22:39:16 UTC
Update Date2021-09-26 22:54:09 UTC
HMDB IDHMDB0245595
Secondary Accession NumbersNone
Metabolite Identification
Common Name1,2-Bis(2-(4,5-dihydro-1H-imidazol-2-yl)propan-2-yl)diazene
Description1,2-Bis(2-(4,5-dihydro-1H-imidazol-2-yl)propan-2-yl)diazene, also known as 2,2'-azobis(2-(2-imidazolin-2-yl) propane) dihydrochloride or AIPC, belongs to the class of organic compounds known as imidolactams. These are cyclic organooxygen compounds containing the structure RC(=N)N where the central carbon atom and one of the linked nitrogen atoms are part of the same ring( R here is an organyl group). They can also be viewed as analogs of lactams where the oxygen atom is replaced by a nitrogen atom. Based on a literature review very few articles have been published on 1,2-Bis(2-(4,5-dihydro-1H-imidazol-2-yl)propan-2-yl)diazene. This compound has been identified in human blood as reported by (PMID: 31557052 ). 1,2-bis(2-(4,5-dihydro-1h-imidazol-2-yl)propan-2-yl)diazene is not a naturally occurring metabolite and is only found in those individuals exposed to this compound or its derivatives. Technically 1,2-Bis(2-(4,5-dihydro-1H-imidazol-2-yl)propan-2-yl)diazene is part of the human exposome. The exposome can be defined as the collection of all the exposures of an individual in a lifetime and how those exposures relate to health. An individual's exposure begins before birth and includes insults from environmental and occupational sources.
Structure
Thumb
Synonyms
ValueSource
2,2'-Azobis(2-(2-imidazolin-2-yl) propane) dihydrochlorideHMDB
2,2'-Azobis(2-(2-imidazolin-2-yl)propane)HMDB
AIPCHMDB
AIPH azo compoundHMDB
Chemical FormulaC12H22N6
Average Molecular Weight250.35
Monoisotopic Molecular Weight250.190594732
IUPAC Name2-(2-{2-[2-(4,5-dihydro-1H-imidazol-2-yl)propan-2-yl]diazen-1-yl}propan-2-yl)-4,5-dihydro-1H-imidazole
Traditional Name2-(2-{2-[2-(4,5-dihydro-1H-imidazol-2-yl)propan-2-yl]diazen-1-yl}propan-2-yl)-4,5-dihydro-1H-imidazole
CAS Registry NumberNot Available
SMILES
CC(C)(N=NC(C)(C)C1=NCCN1)C1=NCCN1
InChI Identifier
InChI=1S/C12H22N6/c1-11(2,9-13-5-6-14-9)17-18-12(3,4)10-15-7-8-16-10/h5-8H2,1-4H3,(H,13,14)(H,15,16)
InChI KeyLWMFAFLIWMPZSX-UHFFFAOYSA-N
Chemical Taxonomy
Description Belongs to the class of organic compounds known as imidolactams. These are cyclic organooxygen compounds containing the structure RC(=N)N where the central carbon atom and one of the linked nitrogen atoms are part of the same ring( R here is an organyl group). They can also be viewed as analogs of lactams where the oxygen atom is replaced by a nitrogen atom.
KingdomOrganic compounds
Super ClassOrganoheterocyclic compounds
ClassImidolactams
Sub ClassNot Available
Direct ParentImidolactams
Alternative Parents
Substituents
  • Imidolactam
  • 2-imidazoline
  • Azo compound
  • Azacycle
  • Organic 1,3-dipolar compound
  • Propargyl-type 1,3-dipolar organic compound
  • Carboximidamide
  • Carboxylic acid amidine
  • Amidine
  • Organic nitrogen compound
  • Organopnictogen compound
  • Hydrocarbon derivative
  • Organonitrogen compound
  • Aliphatic heteromonocyclic compound
Molecular FrameworkAliphatic heteromonocyclic compounds
External DescriptorsNot Available
Ontology
Physiological effectNot Available
Disposition
ProcessNot Available
RoleNot Available
Physical Properties
StateNot Available
Experimental Molecular Properties
PropertyValueReference
Melting PointNot AvailableNot Available
Boiling PointNot AvailableNot Available
Water SolubilityNot AvailableNot Available
LogPNot AvailableNot Available
Experimental Chromatographic PropertiesNot Available
Predicted Molecular Properties
PropertyValueSource
logP2.17ALOGPS
logP0.34ChemAxon
logS-3.2ALOGPS
pKa (Strongest Basic)7.98ChemAxon
Physiological Charge2ChemAxon
Hydrogen Acceptor Count6ChemAxon
Hydrogen Donor Count2ChemAxon
Polar Surface Area73.5 ŲChemAxon
Rotatable Bond Count4ChemAxon
Refractivity70.78 m³·mol⁻¹ChemAxon
Polarizability27.91 ųChemAxon
Number of Rings2ChemAxon
BioavailabilityYesChemAxon
Rule of FiveYesChemAxon
Ghose FilterYesChemAxon
Veber's RuleNoChemAxon
MDDR-like RuleNoChemAxon
Predicted Chromatographic Properties

Predicted Collision Cross Sections

PredictorAdduct TypeCCS Value (Å2)Reference
DeepCCS[M+H]+159.80630932474
DeepCCS[M-H]-157.44830932474
DeepCCS[M-2H]-190.33530932474
DeepCCS[M+Na]+165.930932474
AllCCS[M+H]+156.932859911
AllCCS[M+H-H2O]+153.232859911
AllCCS[M+NH4]+160.332859911
AllCCS[M+Na]+161.232859911
AllCCS[M-H]-162.632859911
AllCCS[M+Na-2H]-163.032859911
AllCCS[M+HCOO]-163.732859911

Predicted Kovats Retention Indices

Underivatized

MetaboliteSMILESKovats RI ValueColumn TypeReference
1,2-Bis(2-(4,5-dihydro-1H-imidazol-2-yl)propan-2-yl)diazeneCC(C)(N=NC(C)(C)C1=NCCN1)C1=NCCN12599.8Standard polar33892256
1,2-Bis(2-(4,5-dihydro-1H-imidazol-2-yl)propan-2-yl)diazeneCC(C)(N=NC(C)(C)C1=NCCN1)C1=NCCN12123.1Standard non polar33892256
1,2-Bis(2-(4,5-dihydro-1H-imidazol-2-yl)propan-2-yl)diazeneCC(C)(N=NC(C)(C)C1=NCCN1)C1=NCCN12041.9Semi standard non polar33892256

Derivatized

Derivative Name / StructureSMILESKovats RI ValueColumn TypeReference
1,2-Bis(2-(4,5-dihydro-1H-imidazol-2-yl)propan-2-yl)diazene,1TMS,isomer #1CC(C)(N=NC(C)(C)C1=NCCN1[Si](C)(C)C)C1=NCCN12236.6Semi standard non polar33892256
1,2-Bis(2-(4,5-dihydro-1H-imidazol-2-yl)propan-2-yl)diazene,1TMS,isomer #1CC(C)(N=NC(C)(C)C1=NCCN1[Si](C)(C)C)C1=NCCN11994.0Standard non polar33892256
1,2-Bis(2-(4,5-dihydro-1H-imidazol-2-yl)propan-2-yl)diazene,1TMS,isomer #1CC(C)(N=NC(C)(C)C1=NCCN1[Si](C)(C)C)C1=NCCN14381.1Standard polar33892256
1,2-Bis(2-(4,5-dihydro-1H-imidazol-2-yl)propan-2-yl)diazene,2TMS,isomer #1CC(C)(N=NC(C)(C)C1=NCCN1[Si](C)(C)C)C1=NCCN1[Si](C)(C)C2271.8Semi standard non polar33892256
1,2-Bis(2-(4,5-dihydro-1H-imidazol-2-yl)propan-2-yl)diazene,2TMS,isomer #1CC(C)(N=NC(C)(C)C1=NCCN1[Si](C)(C)C)C1=NCCN1[Si](C)(C)C2082.2Standard non polar33892256
1,2-Bis(2-(4,5-dihydro-1H-imidazol-2-yl)propan-2-yl)diazene,2TMS,isomer #1CC(C)(N=NC(C)(C)C1=NCCN1[Si](C)(C)C)C1=NCCN1[Si](C)(C)C3735.6Standard polar33892256
1,2-Bis(2-(4,5-dihydro-1H-imidazol-2-yl)propan-2-yl)diazene,1TBDMS,isomer #1CC(C)(N=NC(C)(C)C1=NCCN1[Si](C)(C)C(C)(C)C)C1=NCCN12391.2Semi standard non polar33892256
1,2-Bis(2-(4,5-dihydro-1H-imidazol-2-yl)propan-2-yl)diazene,1TBDMS,isomer #1CC(C)(N=NC(C)(C)C1=NCCN1[Si](C)(C)C(C)(C)C)C1=NCCN12202.3Standard non polar33892256
1,2-Bis(2-(4,5-dihydro-1H-imidazol-2-yl)propan-2-yl)diazene,1TBDMS,isomer #1CC(C)(N=NC(C)(C)C1=NCCN1[Si](C)(C)C(C)(C)C)C1=NCCN14606.0Standard polar33892256
1,2-Bis(2-(4,5-dihydro-1H-imidazol-2-yl)propan-2-yl)diazene,2TBDMS,isomer #1CC(C)(N=NC(C)(C)C1=NCCN1[Si](C)(C)C(C)(C)C)C1=NCCN1[Si](C)(C)C(C)(C)C2542.9Semi standard non polar33892256
1,2-Bis(2-(4,5-dihydro-1H-imidazol-2-yl)propan-2-yl)diazene,2TBDMS,isomer #1CC(C)(N=NC(C)(C)C1=NCCN1[Si](C)(C)C(C)(C)C)C1=NCCN1[Si](C)(C)C(C)(C)C2461.7Standard non polar33892256
1,2-Bis(2-(4,5-dihydro-1H-imidazol-2-yl)propan-2-yl)diazene,2TBDMS,isomer #1CC(C)(N=NC(C)(C)C1=NCCN1[Si](C)(C)C(C)(C)C)C1=NCCN1[Si](C)(C)C(C)(C)C3922.2Standard polar33892256
Spectra

GC-MS Spectra

Spectrum TypeDescriptionSplash KeyDeposition DateSourceView
Predicted GC-MSPredicted GC-MS Spectrum - 1,2-Bis(2-(4,5-dihydro-1H-imidazol-2-yl)propan-2-yl)diazene GC-MS (Non-derivatized) - 70eV, Positivesplash10-096r-4900000000-3a018aca9b209b9f7f012021-09-24Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - 1,2-Bis(2-(4,5-dihydro-1H-imidazol-2-yl)propan-2-yl)diazene GC-MS (Non-derivatized) - 70eV, PositiveNot Available2021-10-12Wishart LabView Spectrum

MS/MS Spectra

Spectrum TypeDescriptionSplash KeyDeposition DateSourceView
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 1,2-Bis(2-(4,5-dihydro-1H-imidazol-2-yl)propan-2-yl)diazene 10V, Positive-QTOFsplash10-0udi-0090000000-496422f5c3967ebfac532021-10-12Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 1,2-Bis(2-(4,5-dihydro-1H-imidazol-2-yl)propan-2-yl)diazene 20V, Positive-QTOFsplash10-0hb9-2920000000-d9f56213949f83fb0ce02021-10-12Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 1,2-Bis(2-(4,5-dihydro-1H-imidazol-2-yl)propan-2-yl)diazene 40V, Positive-QTOFsplash10-03k9-5900000000-f7920ee7c98b94436ac62021-10-12Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 1,2-Bis(2-(4,5-dihydro-1H-imidazol-2-yl)propan-2-yl)diazene 10V, Negative-QTOFsplash10-0002-0090000000-b8c763fc0722bbc43f322021-10-12Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 1,2-Bis(2-(4,5-dihydro-1H-imidazol-2-yl)propan-2-yl)diazene 20V, Negative-QTOFsplash10-0002-0190000000-b6f879636ea3b3960f242021-10-12Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 1,2-Bis(2-(4,5-dihydro-1H-imidazol-2-yl)propan-2-yl)diazene 40V, Negative-QTOFsplash10-00dj-2290000000-b90fab56608dba219bb72021-10-12Wishart LabView Spectrum
Biological Properties
Cellular LocationsNot Available
Biospecimen Locations
  • Blood
Tissue LocationsNot Available
Pathways
Normal Concentrations
BiospecimenStatusValueAgeSexConditionReferenceDetails
BloodDetected but not QuantifiedNot QuantifiedNot SpecifiedNot SpecifiedNormal details
Abnormal Concentrations
Not Available
Associated Disorders and Diseases
Disease ReferencesNone
Associated OMIM IDsNone
DrugBank IDNot Available
Phenol Explorer Compound IDNot Available
FooDB IDNot Available
KNApSAcK IDNot Available
Chemspider ID21172780
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem Compound88715
PDB IDNot Available
ChEBI IDNot Available
Food Biomarker OntologyNot Available
VMH IDNot Available
MarkerDB IDNot Available
Good Scents IDNot Available
References
Synthesis ReferenceNot Available
Material Safety Data Sheet (MSDS)Not Available
General References
  1. Barupal DK, Fiehn O: Generating the Blood Exposome Database Using a Comprehensive Text Mining and Database Fusion Approach. Environ Health Perspect. 2019 Sep;127(9):97008. doi: 10.1289/EHP4713. Epub 2019 Sep 26. [PubMed:31557052 ]