Pipecuronium bromide (CHEM016833)

IdentificationTaxonomyBiological PropertiesPhysical PropertiesToxicity ProfileSpectraConcentrationsLinksReferencesXML
Record Information
Version1.0
Creation Date2016-05-22 03:45:01 UTC
Update Date2016-11-09 01:15:28 UTC
Accession NumberCHEM016833
Identification
Common NamePipecuronium bromide
ClassSmall Molecule
Description
Contaminant Sources
  • ToxCast & Tox21 Chemicals
Contaminant TypeNot Available
Chemical Structure
Thumb
MOLSDFPDBSMILESInChI
Synonyms
ValueSource
ArduanKegg
Pipecurium bromideMeSH
Pipecuronium dibromide, (17 alpha)-isomerMeSH
PipecuroniumMeSH
Bromide, pipecuroniumMeSH
Dihydrate pipecuronium dibromideMeSH
Pipecuronium, dibromideMeSH
Pipecuronium dibromide, (16 alpha)-isomerMeSH
Pipecuronium dibromide, dihydrateMeSH
Dibromide pipecuroniumMeSH
Dibromide, dihydrate pipecuroniumMeSH
PipecuriumMeSH
Pipecuronium dibromide, (3 beta)-isomerMeSH
Bromide, pipecuriumMeSH
Chemical FormulaC35H62Br2N4O4
Average Molecular Mass762.699 g/mol
Monoisotopic Mass760.314 g/mol
CAS Registry Number52212-02-9
IUPAC Name4-[(1S,2S,4S,5S,7S,10R,11S,13S,14R,15S)-5,14-bis(acetyloxy)-13-(4,4-dimethylpiperazin-4-ium-1-yl)-2,15-dimethyltetracyclo[8.7.0.0²,⁷.0¹¹,¹⁵]heptadecan-4-yl]-1,1-dimethylpiperazin-1-ium dibromide
Traditional Namepipecuronium dibromide
SMILES[Br-].[Br-].[H][C@@]1(C[C@@]2([H])[C@]3([H])CC[C@@]4([H])C[C@]([H])(OC(C)=O)[C@]([H])(C[C@]4(C)[C@@]3([H])CC[C@]2(C)[C@@]1([H])OC(C)=O)N1CC[N+](C)(C)CC1)N1CC[N+](C)(C)CC1
InChI IdentifierInChI=1S/C35H62N4O4.2BrH/c1-24(40)42-32-21-26-9-10-27-28(35(26,4)23-31(32)37-15-19-39(7,8)20-16-37)11-12-34(3)29(27)22-30(33(34)43-25(2)41)36-13-17-38(5,6)18-14-36;;/h26-33H,9-23H2,1-8H3;2*1H/q+2;;/p-2/t26-,27+,28-,29-,30-,31-,32-,33-,34-,35-;;/m0../s1
InChI KeyTXWBOBJCRVVBJF-YTGGZNJNSA-L
Chemical Taxonomy
Description belongs to the class of organic compounds known as steroid esters. Steroid esters are compounds containing a steroid moiety which bears a carboxylic acid ester group.
KingdomOrganic compounds
Super ClassLipids and lipid-like molecules
ClassSteroids and steroid derivatives
Sub ClassSteroid esters
Direct ParentSteroid esters
Alternative Parents
Substituents
  • Steroid ester
  • Androstane-skeleton
  • N-methylpiperazine
  • N-alkylpiperazine
  • 1,4-diazinane
  • Dicarboxylic acid or derivatives
  • Piperazine
  • Tetraalkylammonium salt
  • Quaternary ammonium salt
  • Amino acid or derivatives
  • Carboxylic acid ester
  • Tertiary amine
  • Tertiary aliphatic amine
  • Azacycle
  • Carboxylic acid derivative
  • Organoheterocyclic compound
  • Hydrocarbon derivative
  • Organic oxide
  • Organooxygen compound
  • Organonitrogen compound
  • Organopnictogen compound
  • Organic oxygen compound
  • Amine
  • Carbonyl group
  • Organic nitrogen compound
  • Organic bromide salt
  • Organic salt
  • Aliphatic heteropolycyclic compound
Molecular FrameworkAliphatic 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 Solubility6.9e-05 g/LALOGPS
logP-1.3ALOGPS
logP-5.3ChemAxon
logS-7ALOGPS
pKa (Strongest Basic)5.31ChemAxon
Physiological Charge2ChemAxon
Hydrogen Acceptor Count4ChemAxon
Hydrogen Donor Count0ChemAxon
Polar Surface Area59.08 ŲChemAxon
Rotatable Bond Count6ChemAxon
Refractivity193.04 m³·mol⁻¹ChemAxon
Polarizability72.36 ųChemAxon
Number of Rings6ChemAxon
Bioavailability1ChemAxon
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, Positivesplash10-0i70-0000019700-5d0ac01a7ad799acf53aSpectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-1029-0000169400-ff0b3f7a9e84b902c2a2Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-056s-0000069000-911809bc665868fea839Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-066r-1000001900-da8a43672d055b031b00Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-066s-1020004900-2d787c208cf3437658bfSpectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-0f6y-2220019200-b6a0d03dfcf9b6c6a5daSpectrum
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 IDDBSALT000367
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 ID65332
Kegg Compound IDNot Available
YMDB IDNot Available
ECMDB IDNot Available
References
Synthesis ReferenceNot Available
MSDSNot Available
General ReferencesNot Available