hexacarbacholine (CHEM042940)

IdentificationTaxonomyBiological PropertiesPhysical PropertiesToxicity ProfileSpectraConcentrationsLinksReferencesXML
Record Information
Version1.0
Creation Date2016-06-03 10:26:51 UTC
Update Date2016-11-09 01:22:49 UTC
Accession NumberCHEM042940
Identification
Common Namehexacarbacholine
ClassSmall Molecule
DescriptionNot Available
Contaminant Sources
  • STOFF IDENT Compounds
Contaminant TypeNot Available
Chemical Structure
Thumb
MOLSDFPDBSMILESInChI
SynonymsNot Available
Chemical FormulaC18H40N4O4
Average Molecular Mass376.541 g/mol
Monoisotopic Mass376.304 g/mol
CAS Registry Number306-41-2
IUPAC Name[2-({[6-({hydroxy[2-(trimethylazaniumyl)ethoxy]methylidene}amino)hexyl]-C-hydroxycarbonimidoyl}oxy)ethyl]trimethylazanium
Traditional Name[2-({[6-({hydroxy[2-(trimethylammonio)ethoxy]methylidene}amino)hexyl]-C-hydroxycarbonimidoyl}oxy)ethyl]trimethylazanium
SMILESC[N+](C)(C)CCOC(O)=NCCCCCCN=C(O)OCC[N+](C)(C)C
InChI IdentifierInChI=1S/C18H38N4O4/c1-21(2,3)13-15-25-17(23)19-11-9-7-8-10-12-20-18(24)26-16-14-22(4,5)6/h7-16H2,1-6H3/p+2
InChI KeyMBWXZXUOKTXXBU-UHFFFAOYSA-P
Chemical Taxonomy
Description belongs to the class of organic compounds known as carbamate esters. Carbamate esters are compounds containing an ester of carbamic acid with the general structure R2NC(=O)OR' (R' not H). They are esters of carbamic acids.
KingdomOrganic compounds
Super ClassOrganic acids and derivatives
ClassCarboxylic acids and derivatives
Sub ClassAmino acids, peptides, and analogues
Direct ParentCarbamate esters
Alternative Parents
Substituents
  • Quaternary ammonium salt
  • Carbamic acid ester
  • Tetraalkylammonium salt
  • Carbonic acid derivative
  • Amine
  • Carbonyl group
  • Organic oxide
  • Hydrocarbon derivative
  • Organic salt
  • Organopnictogen compound
  • Organic oxygen compound
  • Organooxygen compound
  • Organonitrogen compound
  • Organic nitrogen compound
  • Organic cation
  • Aliphatic acyclic compound
Molecular FrameworkAliphatic acyclic 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 Solubility0.00025 g/LALOGPS
logP-2ALOGPS
logP-6ChemAxon
logS-6.2ALOGPS
pKa (Strongest Acidic)4.04ChemAxon
pKa (Strongest Basic)2.87ChemAxon
Physiological Charge2ChemAxon
Hydrogen Acceptor Count6ChemAxon
Hydrogen Donor Count2ChemAxon
Polar Surface Area83.64 ŲChemAxon
Rotatable Bond Count15ChemAxon
Refractivity128.16 m³·mol⁻¹ChemAxon
Polarizability44.84 ųChemAxon
Number of Rings0ChemAxon
Bioavailability1ChemAxon
Rule of FiveYesChemAxon
Ghose FilterNoChemAxon
Veber's RuleNoChemAxon
MDDR-like RuleNoChemAxon
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 ID71496
Kegg Compound IDNot Available
YMDB IDNot Available
ECMDB IDNot Available
References
Synthesis ReferenceNot Available
MSDSNot Available
General ReferencesNot Available