Ibutilide (fumarate)
TL;DR: Ibutilide (fumarate) (CAS 122647-32-9) is a chemical compound with molecular formula C44H76N4O10S2 and molecular weight 884.50 g/mol, supplied by Kehong Biological (Henan Kehong Biological Technology Co., Ltd.) with CRO/CDMO custom synthesis services.
but-2-enedioic acid;bis(N-[4-[4-[ethyl(heptyl)amino]-1-hydroxybutyl]phenyl]methanesulfonamide)
Also Known As: IBUTILIDE FUMARATE, Ibutilide hemifumarate, Ibutilide (fumarate), (E)-but-2-enedioic acid, but-2-enedioic acid; N-[4-[4-[ethyl(heptyl)amino]-1-hydroxy-butyl]phenyl]methanesulfonamide
| Molecular Formula | C44H76N4O10S2 |
|---|---|
| Molecular Weight | 884.50 g/mol |
| LogP | 8.04 |
| Topological Polar Surface Area | 231.0 Ų |
| Hydrogen Bond Donors | 6 |
| Hydrogen Bond Acceptors | 14 |
| Rotatable Bonds | 30 |
| Exact Mass | 884.5003 |
| Heavy Atoms | 60 |
| Complexity | 561.0 |
Chemical Identifiers
| CAS Number | 122647-32-9 |
|---|---|
| SMILES | CCCCCCCN(CC)CCCC(C1=CC=C(C=C1)NS(=O)(=O)C)O.CCCCCCCN(CC)CCCC(C1=CC=C(C=C1)NS(=O)(=O)C)O.C(=CC(=O)O)C(=O)O |
| InChIKey | PCIOHQNIRPWFMV-UHFFFAOYSA-N |
Product Overview
Ibutilide (fumarate) (CAS 122647-32-9), with molecular formula C44H76N4O10S2 and molecular weight 884.50 g/mol. IUPAC: but-2-enedioic acid;bis(N-[4-[4-[ethyl(heptyl)amino]-1-hydroxybutyl]phenyl]methanesulfonamide).
Chemical Property Profile of Ibutilide (fumarate)
Property Insights of Ibutilide (fumarate)
The XLogP value of 8.04 indicates that Ibutilide (fumarate) is lipophilic (fat-soluble), which may influence its absorption, distribution, and formulation strategy. The TPSA of 231.0 Ų indicates high polarity, suggesting Ibutilide (fumarate) may have limited membrane permeability but good aqueous solubility. Following Lipinski's Rule of Five, Ibutilide (fumarate) has 6 hydrogen bond donor(s) and 14 hydrogen bond acceptor(s), which may warrant consideration for formulation optimization.
Frequently Asked Questions
Frequently Asked Questions
What is the CAS number of Ibutilide (fumarate)?
The CAS number of Ibutilide (fumarate) is 122647-32-9.
What is the molecular formula of Ibutilide (fumarate)?
The molecular formula of Ibutilide (fumarate) is C44H76N4O10S2.
What is the molecular weight of Ibutilide (fumarate)?
The molecular weight of Ibutilide (fumarate) is 884.50 g/mol.
Where can I buy Ibutilide (fumarate)?
You can request a quote for Ibutilide (fumarate) directly from KEHONG BIO. Contact us or email info@kehongbio.com for pricing and availability.
Does KEHONG BIO offer custom synthesis for Ibutilide (fumarate)?
Yes, KEHONG BIO provides custom synthesis services for Ibutilide (fumarate) and related compounds. Contact us with your specific requirements including quantity, purity, and timeline.