RefChem:1076774
TL;DR: RefChem:1076774 (CAS 28003-34-1) is a chemical compound with molecular formula C50H56Br2N4O6 and molecular weight 966.26 g/mol, supplied by Kehong Biological (Henan Kehong Biological Technology Co., Ltd.) with CRO/CDMO custom synthesis services.
(2-benzoyloxy-2-cyanocyclohexyl)methyl-[2-[4-[4-[2-[(2-benzoyloxy-2-cyanocyclohexyl)methyl-dimethylazaniumyl]-2-oxoethyl]phenyl]phenyl]acetyl]-dimethylazanium dibromide
Also Known As: Ammonium, (4,4'-biphenylylenebis(2-oxoethylene))bis(((2-cyano-2-hydroxycyclohexyl)methyl)dimethyl-, dibromide, dibenzoate (ester), (2-benzoyloxy-2-cyanocyclohexyl)methyl-[2-[4-[4-[2-[(2-benzoyloxy-2-cyanocyclohexyl)methyl-dimethylazaniumyl]-2-oxoethyl]phenyl]phenyl]acetyl]-dimethylazanium dibromide, (2-benzoyloxy-2-cyanocyclohexyl)methyl-[2-[4-[4-[2-[(2-benzoyloxy-2-cyanocyclohexyl)methyl-dimethylazaniumyl]-2-oxoethyl]phenyl]phenyl]acetyl]-dimethylazanium;dibromide, RefChem:1076774
| Molecular Formula | C50H56Br2N4O6 |
|---|---|
| Molecular Weight | 966.26 g/mol |
| LogP | 2.27 |
| Topological Polar Surface Area | 134.0 Ų |
| Hydrogen Bond Donors | 0 |
| Hydrogen Bond Acceptors | 10 |
| Rotatable Bonds | 15 |
| Exact Mass | 968.25464 |
| Heavy Atoms | 62 |
| Complexity | 1480.0 |
Chemical Identifiers
| CAS Number | 28003-34-1 |
|---|---|
| SMILES | C[N+](C)(CC1CCCCC1(C#N)OC(=O)C2=CC=CC=C2)C(=O)CC3=CC=C(C=C3)C4=CC=C(C=C4)CC(=O)[N+](C)(C)CC5CCCCC5(C#N)OC(=O)C6=CC=CC=C6.[Br-].[Br-] |
| InChIKey | YYLSBHORNBUNEV-UHFFFAOYSA-L |
Product Overview
RefChem:1076774 (CAS 28003-34-1), with molecular formula C50H56Br2N4O6 and molecular weight 966.26 g/mol. IUPAC: (2-benzoyloxy-2-cyanocyclohexyl)methyl-[2-[4-[4-[2-[(2-benzoyloxy-2-cyanocyclohexyl)methyl-dimethylazaniumyl]-2-oxoethyl]phenyl]phenyl]acetyl]-dimethylazanium dibromide.
Chemical Property Profile of RefChem:1076774
Property Insights of RefChem:1076774
The XLogP value of 2.27 suggests moderate lipophilicity, balancing water solubility and membrane permeability for RefChem:1076774. The TPSA of 134.0 Ų falls within the moderate polarity range, balancing permeability and solubility for RefChem:1076774. Following Lipinski's Rule of Five, RefChem:1076774 has 0 hydrogen bond donor(s) and 10 hydrogen bond acceptor(s), which may warrant consideration for formulation optimization.
Frequently Asked Questions
Frequently Asked Questions
What is the CAS number of RefChem:1076774?
The CAS number of RefChem:1076774 is 28003-34-1.
What is the molecular formula of RefChem:1076774?
The molecular formula of RefChem:1076774 is C50H56Br2N4O6.
What is the molecular weight of RefChem:1076774?
The molecular weight of RefChem:1076774 is 966.26 g/mol.
Where can I buy RefChem:1076774?
You can request a quote for RefChem:1076774 directly from KEHONG BIO. Contact us or email info@kehongbio.com for pricing and availability.
Does KEHONG BIO offer custom synthesis for RefChem:1076774?
Yes, KEHONG BIO provides custom synthesis services for RefChem:1076774 and related compounds. Contact us with your specific requirements including quantity, purity, and timeline.