Acetyl-seco-hemicholinium-3
TL;DR: Acetyl-seco-hemicholinium-3 (CAS 40374-51-4) is a chemical compound with molecular formula C28H38Br2N2O6 and molecular weight 656.11 g/mol, supplied by Kehong Biological (Henan Kehong Biological Technology Co., Ltd.) with CRO/CDMO custom synthesis services.
2-acetyloxyethyl-[2-[4-[4-[2-[2-acetyloxyethyl(dimethyl)azaniumyl]-2-oxoethyl]phenyl]phenyl]acetyl]-dimethylazanium dibromide
Also Known As: acetylseco HC-3, Acetyl-seco-hemicholinium-3, AcHc-3(2), Acetylseco hemicholinium-3-bromide, Pentafluoraethylthiocarbonylfluorid
| Molecular Formula | C28H38Br2N2O6 |
|---|---|
| Molecular Weight | 656.11 g/mol |
| LogP | -3.22 |
| Topological Polar Surface Area | 86.7 Ų |
| Hydrogen Bond Donors | 0 |
| Hydrogen Bond Acceptors | 8 |
| Rotatable Bonds | 13 |
| Exact Mass | 658.1076 |
| Heavy Atoms | 38 |
| Complexity | 698.0 |
Chemical Identifiers
| CAS Number | 40374-51-4 |
|---|---|
| SMILES | CC(=O)OCC[N+](C)(C)C(=O)CC1=CC=C(C=C1)C2=CC=C(C=C2)CC(=O)[N+](C)(C)CCOC(=O)C.[Br-].[Br-] |
| InChIKey | QPULBBAOQANKLD-UHFFFAOYSA-L |
Product Overview
Acetyl-seco-hemicholinium-3 (CAS 40374-51-4), with molecular formula C28H38Br2N2O6 and molecular weight 656.11 g/mol. IUPAC: 2-acetyloxyethyl-[2-[4-[4-[2-[2-acetyloxyethyl(dimethyl)azaniumyl]-2-oxoethyl]phenyl]phenyl]acetyl]-dimethylazanium dibromide.
Chemical Property Profile of Acetyl-seco-hemicholinium-3
Property Insights of Acetyl-seco-hemicholinium-3
The XLogP value of -3.22 indicates that Acetyl-seco-hemicholinium-3 is hydrophilic (water-soluble), making it suitable for aqueous formulations and biological assay applications. The TPSA of 86.7 Ų falls within the moderate polarity range, balancing permeability and solubility for Acetyl-seco-hemicholinium-3. Following Lipinski's Rule of Five, Acetyl-seco-hemicholinium-3 has 0 hydrogen bond donor(s) and 8 hydrogen bond acceptor(s), which may warrant consideration for formulation optimization.
Frequently Asked Questions
Frequently Asked Questions
What is the CAS number of Acetyl-seco-hemicholinium-3?
The CAS number of Acetyl-seco-hemicholinium-3 is 40374-51-4.
What is the molecular formula of Acetyl-seco-hemicholinium-3?
The molecular formula of Acetyl-seco-hemicholinium-3 is C28H38Br2N2O6.
What is the molecular weight of Acetyl-seco-hemicholinium-3?
The molecular weight of Acetyl-seco-hemicholinium-3 is 656.11 g/mol.
Where can I buy Acetyl-seco-hemicholinium-3?
You can request a quote for Acetyl-seco-hemicholinium-3 directly from KEHONG BIO. Contact us or email info@kehongbio.com for pricing and availability.
Does KEHONG BIO offer custom synthesis for Acetyl-seco-hemicholinium-3?
Yes, KEHONG BIO provides custom synthesis services for Acetyl-seco-hemicholinium-3 and related compounds. Contact us with your specific requirements including quantity, purity, and timeline.