Otilonium bromide (CHEM018941)

IdentificationTaxonomyBiological PropertiesPhysical PropertiesToxicity ProfileSpectraConcentrationsLinksReferencesXML
Record Information
Version1.0
Creation Date2016-05-22 05:41:12 UTC
Update Date2016-11-09 01:15:53 UTC
Accession NumberCHEM018941
Identification
Common NameOtilonium bromide
ClassSmall Molecule
DescriptionNot Available
Contaminant Sources
  • ToxCast & Tox21 Chemicals
Contaminant TypeNot Available
Chemical Structure
Thumb
MOLSDFPDBSMILESInChI
Synonyms
ValueSource
Hydrobromide {2-[diethyl(methyl)azaniumyl]ethoxy}(4-{[2-(octyloxy)benzoyl]imino}cyclohexa-2,5-dien-1-ylidene)methanolic acidGenerator
SP63Otilonium bromideChEMBL
N-Diethylmethylammoniummethyl-P-(2-(N-octyloxy)benzoyl)aminobenzoate bromideMeSH
Octylonium bromideMeSH
OctyloniumMeSH
Octylonium iodideMeSH
SpasmomenMeSH
Chemical FormulaC29H43BrN2O4
Average Molecular Mass563.577 g/mol
Monoisotopic Mass562.241 g/mol
CAS Registry Number26095-59-0
IUPAC Namehydrobromide {2-[diethyl(methyl)azaniumyl]ethoxy}(4-{[2-(octyloxy)benzoyl]imino}cyclohexa-2,5-dien-1-ylidene)methanolate
Traditional Namehydrobromide {2-[diethyl(methyl)ammonio]ethoxy}({4-[2-(octyloxy)benzoylimino]cyclohexa-2,5-dien-1-ylidene})methanolate
SMILESBr.CCCCCCCCOC1=CC=CC=C1C(=O)N=C1C=CC(C=C1)=C([O-])OCC[N+](C)(CC)CC
InChI IdentifierInChI=1S/C29H42N2O4.BrH/c1-5-8-9-10-11-14-22-34-27-16-13-12-15-26(27)28(32)30-25-19-17-24(18-20-25)29(33)35-23-21-31(4,6-2)7-3;/h12-13,15-20H,5-11,14,21-23H2,1-4H3;1H
InChI KeyVWZPIJGXYWHBOW-UHFFFAOYSA-N
Chemical Taxonomy
Description belongs to the class of organic compounds known as benzanilides. These are aromatic compounds containing an anilide group in which the carboxamide group is substituted with a benzene ring. They have the general structure RNC(=O)R', where R,R'= benzene.
KingdomOrganic compounds
Super ClassBenzenoids
ClassBenzene and substituted derivatives
Sub ClassAnilides
Direct ParentBenzanilides
Alternative Parents
Substituents
  • Benzanilide
  • Benzoate ester
  • Benzamide
  • Benzoic acid or derivatives
  • Phenoxy compound
  • Benzoyl
  • Phenol ether
  • Alkyl aryl ether
  • Tetraalkylammonium salt
  • Quaternary ammonium salt
  • Carboxamide group
  • Carboxylic acid ester
  • Secondary carboxylic acid amide
  • Monocarboxylic acid or derivatives
  • Ether
  • Carboxylic acid derivative
  • Organic bromide salt
  • Organooxygen compound
  • Organonitrogen compound
  • Amine
  • Organic nitrogen compound
  • Hydrocarbon derivative
  • Organic oxide
  • Organopnictogen compound
  • Organic oxygen compound
  • Organic salt
  • Organic zwitterion
  • Aromatic homomonocyclic compound
Molecular FrameworkAromatic homomonocyclic 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 Solubility3.0e-05 g/LALOGPS
logP3.21ALOGPS
logP2.14ChemAxon
logS-7.2ALOGPS
pKa (Strongest Acidic)4.24ChemAxon
pKa (Strongest Basic)0.74ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count5ChemAxon
Hydrogen Donor Count0ChemAxon
Polar Surface Area70.95 ŲChemAxon
Rotatable Bond Count15ChemAxon
Refractivity177.58 m³·mol⁻¹ChemAxon
Polarizability57.64 ųChemAxon
Number of Rings2ChemAxon
Bioavailability0ChemAxon
Rule of FiveNoChemAxon
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 ID72092
Kegg Compound IDNot Available
YMDB IDNot Available
ECMDB IDNot Available
References
Synthesis ReferenceNot Available
MSDSNot Available
General ReferencesNot Available