Ibutilide fumarate (CHEM019887)

IdentificationTaxonomyBiological PropertiesPhysical PropertiesToxicity ProfileSpectraConcentrationsLinksReferencesXML
Record Information
Version1.0
Creation Date2016-05-22 06:36:22 UTC
Update Date2016-11-09 01:16:05 UTC
Accession NumberCHEM019887
Identification
Common NameIbutilide fumarate
ClassSmall Molecule
DescriptionNot Available
Contaminant Sources
  • HMDB Contaminants - Urine
  • ToxCast & Tox21 Chemicals
Contaminant TypeNot Available
Chemical Structure
Thumb
MOLSDFPDBSMILESInChI
Synonyms
ValueSource
CorvertKegg
(2E)-But-2-enedioate; bis(N-(4-{4-[ethyl(heptyl)amino]-1-hydroxybutyl}phenyl)methanesulfonamide)Generator
(2E)-But-2-enedioate; bis(N-(4-{4-[ethyl(heptyl)amino]-1-hydroxybutyl}phenyl)methanesulphonamide)Generator
(2E)-But-2-enedioic acid; bis(N-(4-{4-[ethyl(heptyl)amino]-1-hydroxybutyl}phenyl)methanesulphonamide)Generator
(e)-But-2-enedioate;n-[4-[4-[ethyl(heptyl)amino]-1-hydroxybutyl]phenyl]methanesulfonamideGenerator
(e)-But-2-enedioate;n-[4-[4-[ethyl(heptyl)amino]-1-hydroxybutyl]phenyl]methanesulphonamideGenerator
(e)-But-2-enedioic acid;n-[4-[4-[ethyl(heptyl)amino]-1-hydroxybutyl]phenyl]methanesulphonamideGenerator
IbutilideMeSH
Ibutilide fumarateMeSH
Ibutilide, fumarate salt (2:1), (+-)-isomerMeSH
Ibutilide, (-)-isomerMeSH
Ibutilide, fumarate salt (2:1), (+)-isomerMeSH
Ibutilide, (+-)-isomerMeSH
N-(4-(4-(ethylheptylamino)-1-Hydroxybutyl)phenyl)methanesulfonamideMeSH
Ibutilide, (+)-isomerMeSH
IBUTILIDE fumaric acidGenerator
(2E)-But-2-enedioate
bis(N-(4-{4-[ethyl(heptyl)amino]-1-hydroxybutyl}phenyl)methanesulfonamide)
bis(N-(4-{4-[ethyl(heptyl)amino]-1-hydroxybutyl}phenyl)methanesulphonamide)
(2E)-But-2-enedioic acid
Chemical FormulaC44H76N4O10S2
Average Molecular Mass885.230 g/mol
Monoisotopic Mass884.500 g/mol
CAS Registry Number122647-32-9
IUPAC Name(2E)-but-2-enedioic acid; bis(N-(4-{4-[ethyl(heptyl)amino]-1-hydroxybutyl}phenyl)methanesulfonamide)
Traditional Namefumaric acid; bis(ibutilide)
SMILES[H]\C(=C(\[H])C(O)=O)C(O)=O.CCCCCCCN(CC)CCCC(O)C1=CC=C(NS(C)(=O)=O)C=C1.CCCCCCCN(CC)CCCC(O)C1=CC=C(NS(C)(=O)=O)C=C1
InChI IdentifierInChI=1S/2C20H36N2O3S.C4H4O4/c2*1-4-6-7-8-9-16-22(5-2)17-10-11-20(23)18-12-14-19(15-13-18)21-26(3,24)25;5-3(6)1-2-4(7)8/h2*12-15,20-21,23H,4-11,16-17H2,1-3H3;1-2H,(H,5,6)(H,7,8)/b;;2-1+
InChI KeyPCIOHQNIRPWFMV-WXXKFALUSA-N
Chemical Taxonomy
Description belongs to the class of organic compounds known as phenylbutylamines. Phenylbutylamines are compounds containing a phenylbutylamine moiety, which consists of a phenyl group substituted at the fourth carbon by an butan-1-amine.
KingdomOrganic compounds
Super ClassBenzenoids
ClassBenzene and substituted derivatives
Sub ClassPhenylbutylamines
Direct ParentPhenylbutylamines
Alternative Parents
Substituents
  • Phenylbutylamine
  • Sulfanilide
  • Aralkylamine
  • Dicarboxylic acid or derivatives
  • Organic sulfonic acid amide
  • Organosulfonic acid amide
  • Fatty acyl
  • Fatty acid
  • Unsaturated fatty acid
  • Organic sulfonic acid or derivatives
  • Organosulfonic acid or derivatives
  • Sulfonyl
  • Aminosulfonyl compound
  • Tertiary aliphatic amine
  • Tertiary amine
  • Secondary alcohol
  • Carboxylic acid derivative
  • Carboxylic acid
  • Aromatic alcohol
  • Organopnictogen compound
  • Alcohol
  • Organic oxygen compound
  • Organosulfur compound
  • Organooxygen compound
  • Organonitrogen compound
  • Organic nitrogen compound
  • Organic oxide
  • Amine
  • Hydrocarbon derivative
  • Carbonyl group
  • Aromatic homomonocyclic compound
Molecular FrameworkNot Available
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 Solubility0.0047 g/LALOGPS
logP4.72ALOGPS
logP2.54ChemAxon
logS-4.9ALOGPS
pKa (Strongest Acidic)9.72ChemAxon
pKa (Strongest Basic)10.4ChemAxon
Physiological Charge1ChemAxon
Hydrogen Acceptor Count4ChemAxon
Hydrogen Donor Count2ChemAxon
Polar Surface Area69.64 ŲChemAxon
Rotatable Bond Count28ChemAxon
Refractivity109.18 m³·mol⁻¹ChemAxon
Polarizability46.39 ųChemAxon
Number of Rings2ChemAxon
Bioavailability0ChemAxon
Rule of FiveNoChemAxon
Ghose FilterNoChemAxon
Veber's RuleNoChemAxon
MDDR-like RuleNoChemAxon
Spectra
Spectra
Spectrum TypeDescriptionSplash KeyView
LC-MS/MSLC-MS/MS Spectrum - LC-ESI-qTof , Positivesplash10-00ku-0639000000-e835475b58329a6a8b8fSpectrum
LC-MS/MSLC-MS/MS Spectrum - , positivesplash10-00ku-0639000000-e835475b58329a6a8b8fSpectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-000i-0000000090-3d141aed0f50df556ef4Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-000i-0000000090-3d141aed0f50df556ef4Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-000i-0000000090-3d141aed0f50df556ef4Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-001i-0000000090-e561cb32b53cf5298dd0Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-001i-0000000090-e561cb32b53cf5298dd0Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-001i-0000000090-e561cb32b53cf5298dd0Spectrum
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 IDDBSALT001069
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 ID5281065
Kegg Compound IDNot Available
YMDB IDNot Available
ECMDB IDNot Available
References
Synthesis ReferenceNot Available
MSDSNot Available
General ReferencesNot Available