Ibutilide fumarateProduct ingredient for Ibutilide

Name
Ibutilide fumarate
Drug Entry
Ibutilide

Ibutilide is a Class III antiarrhythmic agent available in intravenous formulations. It is indicated for the conversion of acute atrial flutter and recent onset atrial fibrillation to normal sinus rhythm (NSR).

Accession Number
DBSALT001069
Structure
Synonyms
Not Available
UNII
9L5X4M5L6I
CAS Number
122647-32-9
Weight
Average: 885.23
Monoisotopic: 884.500287011
Chemical Formula
C44H76N4O10S2
InChI Key
PCIOHQNIRPWFMV-WXXKFALUSA-N
InChI
InChI=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+
IUPAC Name
(2E)-but-2-enedioic acid; bis(N-(4-{4-[ethyl(heptyl)amino]-1-hydroxybutyl}phenyl)methanesulfonamide)
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
ChemSpider
4444522
ChEBI
5857
ChEMBL
CHEMBL2355456
Wikipedia
Ibutilide
Predicted Properties
PropertyValueSource
Water Solubility0.00473 mg/mLALOGPS
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 Å2Chemaxon
Rotatable Bond Count28Chemaxon
Refractivity109.18 m3·mol-1Chemaxon
Polarizability46.39 Å3Chemaxon
Number of Rings2Chemaxon
Bioavailability0Chemaxon
Rule of FiveNoChemaxon
Ghose FilterNoChemaxon
Veber's RuleNoChemaxon
MDDR-like RuleNoChemaxon