1H-Pyrrolo[1,2-a]benzimidazolium, 2,3-dihydro-4-octadecyl-, tetrafluoroborate(1-) (CHEM009772)

IdentificationTaxonomyBiological PropertiesPhysical PropertiesToxicity ProfileSpectraConcentrationsLinksReferencesXML
Record Information
Version1.0
Creation Date2016-05-19 03:10:54 UTC
Update Date2016-11-09 01:14:04 UTC
Accession NumberCHEM009772
Identification
Common Name1H-Pyrrolo[1,2-a]benzimidazolium, 2,3-dihydro-4-octadecyl-, tetrafluoroborate(1-)
ClassSmall Molecule
DescriptionNot Available
Contaminant Sources
  • HPV EPA Chemicals
Contaminant TypeNot Available
Chemical Structure
Thumb
MOLSDFPDBSMILESInChI
SynonymsNot Available
Chemical FormulaC28H47BF4N2
Average Molecular Mass498.500 g/mol
Monoisotopic Mass498.377 g/mol
CAS Registry Number126931-72-4
IUPAC Name7-octadecyl-2,7-diazatricyclo[6.4.0.0²,⁶]dodeca-1(12),6,8,10-tetraen-7-ium; tetrafluoroboranuide
Traditional Name7-octadecyl-2,7-diazatricyclo[6.4.0.0²,⁶]dodeca-1(12),6,8,10-tetraen-7-ium tetrafluoroborate
SMILESF[B-](F)(F)F.CCCCCCCCCCCCCCCCCC[N+]1=C2CCCN2C2=CC=CC=C12
InChI IdentifierInChI=1S/C28H47N2.BF4/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-19-24-29-26-21-17-18-22-27(26)30-25-20-23-28(29)30;2-1(3,4)5/h17-18,21-22H,2-16,19-20,23-25H2,1H3;/q+1;-1
InChI KeyFAUIFLPPOJIUIR-UHFFFAOYSA-N
Chemical Taxonomy
Description belongs to the class of organic compounds known as benzimidazoles. These are organic compounds containing a benzene ring fused to an imidazole ring (five member ring containing a nitrogen atom, 4 carbon atoms, and two double bonds).
KingdomOrganic compounds
Super ClassOrganoheterocyclic compounds
ClassBenzimidazoles
Sub ClassNot Available
Direct ParentBenzimidazoles
Alternative Parents
Substituents
  • Benzimidazole
  • Benzenoid
  • N-substituted imidazole
  • Heteroaromatic compound
  • Imidazole
  • Azole
  • Azacycle
  • Organic metalloid salt
  • Organic nitrogen compound
  • Organopnictogen compound
  • Hydrocarbon derivative
  • Organic salt
  • Organonitrogen 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 Solubility2.3e-05 g/LALOGPS
logP6.87ALOGPS
logP4.99ChemAxon
logS-7.3ALOGPS
Physiological Charge1ChemAxon
Hydrogen Acceptor Count0ChemAxon
Hydrogen Donor Count0ChemAxon
Polar Surface Area8.81 ŲChemAxon
Rotatable Bond Count17ChemAxon
Refractivity141.45 m³·mol⁻¹ChemAxon
Polarizability56.09 ųChemAxon
Number of Rings3ChemAxon
Bioavailability1ChemAxon
Rule of FiveYesChemAxon
Ghose FilterNoChemAxon
Veber's RuleNoChemAxon
MDDR-like RuleYesChemAxon
Spectra
SpectraNot Available
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 ID182777
Kegg Compound IDNot Available
YMDB IDNot Available
ECMDB IDNot Available
References
Synthesis ReferenceNot Available
MSDSNot Available
General ReferencesNot Available