Alcuronium chloride (CHEM018305)

IdentificationTaxonomyBiological PropertiesPhysical PropertiesToxicity ProfileSpectraConcentrationsLinksReferencesXML
Record Information
Version1.0
Creation Date2016-05-22 05:08:44 UTC
Update Date2016-11-09 01:15:46 UTC
Accession NumberCHEM018305
Identification
Common NameAlcuronium chloride
ClassSmall Molecule
DescriptionChloride salt of alcuronium.
Contaminant Sources
  • ToxCast & Tox21 Chemicals
Contaminant TypeNot Available
Chemical Structure
Thumb
MOLSDFPDBSMILESInChI
Synonyms
ValueSource
4,4'-Didemethyl-4,4'-di-2-propenyltoxiferine I dichlorideChEBI
Alcuronii chloridumChEBI
Alcuronium dichlorideChEBI
AlloferinChEBI
Chlorure d'alcuroniumChEBI
Cloruro de alcuronioChEBI
Diallylnortoxiferine dichlorideChEBI
N,N'-diallylnortoxiferinium dichlorideChEBI
AlcuroniumMeSH
AllnortoxiferineMeSH
DialferineMeSH
DiallylnortoxiferineMeSH
Dichloride, alcuroniumMeSH
Dichloride, N,n'-diallylnortoxiferiniumMeSH
Alcuronium chlorideMeSH
Chemical FormulaC44H50Cl2N4O2
Average Molecular Mass737.810 g/mol
Monoisotopic Mass736.331 g/mol
CAS Registry Number15180-03-7
IUPAC Name(1S,11S,13S,14R,17S,27S,28E,30R,33S,35S,37E,38S)-28,37-bis(2-hydroxyethylidene)-14,30-bis(prop-2-en-1-yl)-8,14,24,30-tetraazaundecacyclo[25.5.2.2¹¹,¹⁴.1¹,⁸.1¹⁰,¹⁷.0²,⁷.0¹³,¹⁷.0¹⁸,²³.0³⁰,³³.0²⁴,³⁵.0²⁶,³⁸]octatriaconta-2,4,6,9,18,20,22,25-octaene-14,30-diium dichloride
Traditional Namealcuronium dichloride
SMILES[Cl-].[Cl-].[H]\C(CO)=C1/C[N@+]2(CC=C)CC[C@]34C5=CC=CC=C5N5\C([H])=C6/[C@]7([H])N(\C([H])=C(/[C@@]35[H])[C@@]1([H])C[C@]24[H])C1=CC=CC=C1[C@@]71CC[N@@+]2(CC=C)C\C(=C(/[H])CO)[C@]6([H])C[C@@]12[H]
InChI IdentifierInChI=1S/C44H50N4O2.2ClH/c1-3-17-47-19-15-43-35-9-5-7-11-37(35)45-26-34-32-24-40-44(16-20-48(40,18-4-2)28-30(32)14-22-50)36-10-6-8-12-38(36)46(42(34)44)25-33(41(43)45)31(23-39(43)47)29(27-47)13-21-49;;/h3-14,25-26,31-32,39-42,49-50H,1-2,15-24,27-28H2;2*1H/q+2;;/p-2/b29-13-,30-14-,33-25-,34-26-;;/t31-,32-,39-,40-,41-,42-,43+,44+,47-,48-;;/m0../s1
InChI KeyCPYGBGOXCJJJGC-GKLGUMFISA-L
Chemical Taxonomy
Description belongs to the class of organic compounds known as strychnos alkaloids. These are alkaloids having a core structure based on the strychnan, stemmadenine (seco-curan), or the akuammicine (curan) skeleton.
KingdomOrganic compounds
Super ClassAlkaloids and derivatives
ClassStrychnos alkaloids
Sub ClassNot Available
Direct ParentStrychnos alkaloids
Alternative Parents
Substituents
  • Strychnan skeleton
  • Akuammicine-skeleton
  • Stemmadenine-skeleton
  • Curan skeleton
  • Carbazole
  • Indolizidine
  • Indole or derivatives
  • Tertiary aliphatic/aromatic amine
  • Aralkylamine
  • Benzenoid
  • N-alkylpyrrolidine
  • Piperidine
  • Tetraalkylammonium salt
  • Quaternary ammonium salt
  • Pyrrolidine
  • Tertiary amine
  • Allylamine
  • Azacycle
  • Organoheterocyclic compound
  • Enamine
  • Organic nitrogen compound
  • Organic oxygen compound
  • Organopnictogen compound
  • Hydrocarbon derivative
  • Organic chloride salt
  • Organic salt
  • Organic zwitterion
  • Primary alcohol
  • Organooxygen compound
  • Organonitrogen compound
  • Amine
  • Alcohol
  • Aromatic heteropolycyclic compound
Molecular FrameworkAromatic heteropolycyclic 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 Solubility0.00034 g/LALOGPS
logP1.86ALOGPS
logP-4.3ChemAxon
logS-6.3ALOGPS
pKa (Strongest Acidic)15.3ChemAxon
pKa (Strongest Basic)1.52ChemAxon
Physiological Charge2ChemAxon
Hydrogen Acceptor Count4ChemAxon
Hydrogen Donor Count2ChemAxon
Polar Surface Area46.94 ŲChemAxon
Rotatable Bond Count6ChemAxon
Refractivity226.64 m³·mol⁻¹ChemAxon
Polarizability77.42 ųChemAxon
Number of Rings11ChemAxon
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, Positivesplash10-015i-1000009800-610d590205a8d1f52217Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-01c3-4000009300-7029bed58c7e8215e938Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-0006-8003009000-e6fc96a76d3bc22dfff6Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-000i-0000000900-54ed7ced1e8935e6ba30Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-000i-1000009800-745430b523c675152b4dSpectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-0fb9-3004109100-07fc93cdc16a9befca9eSpectrum
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 LinkAlcuronium chloride
Chemspider IDNot Available
ChEBI ID31185
PubChem Compound ID21158559
Kegg Compound IDNot Available
YMDB IDNot Available
ECMDB IDNot Available
References
Synthesis ReferenceNot Available
MSDSNot Available
General ReferencesNot Available