RefChem:566439
TL;DR: RefChem:566439 (CAS 57532-33-9) is a chemical compound with molecular formula C45H57N3O8S2 and molecular weight 831.36 g/mol, supplied by Kehong Biological (Henan Kehong Biological Technology Co., Ltd.) with CRO/CDMO custom synthesis services.
4-[5-phenyl-2-[(Z)-2-[(E)-[5-phenyl-3-(4-sulfonatobutyl)-1,3-benzoxazol-2-ylidene]methyl]but-1-enyl]-2,3-dihydro-1,3-benzoxazol-3-ium-3-yl]butane-1-sulfonate;triethylazanium
Also Known As: EINECS 260-797-8, Benzoxazolium, 5-phenyl-2-(2-((5-phenyl-3-(4-sulfobutyl)-2(3H)-benzoxazolylidene)methyl)-1-buten-1-yl)-3-(4-sulfobutyl)-, inner salt, compd. with N,N-diethylethanamine (1:1), Benzoxazolium, 5-phenyl-2-(2-((5-phenyl-3-(4-sulfobutyl)-2(3H)-benzoxazolylidene)methyl)-1-butenyl)-3-(4-sulfobutyl)-, inner salt, compd. with N,N-diethylethanamine (1:1), 4-[5-phenyl-2-[(Z)-2-[(E)-[5-phenyl-3-(4-sulfonatobutyl)-1,3-benzoxazol-2-ylidene]methyl]but-1-enyl]-2,3-dihydro-1,3-benzoxazol-3-ium-3-yl]butane-1-sulfonate; triethylazanium, Benzoxazolium, 5-phenyl-2-[2-[[5-phenyl-3-(4-sulfobutyl)-2(3H)-benzoxazolylidene]methyl]-1-buten-1-yl]-3-(4-sulfobutyl)-, inner salt, compd. with N,N-diethylethanamine (1:1)
| Molecular Formula | C45H57N3O8S2 |
|---|---|
| Molecular Weight | 831.36 g/mol |
| LogP | 5.9141 |
| Topological Polar Surface Area | 144.98 Ų |
| Hydrogen Bond Donors | 2 |
| Hydrogen Bond Acceptors | 9 |
| Rotatable Bonds | 18 |
| Exact Mass | 831.3587 |
| Heavy Atoms | 58 |
| Complexity | 2220.8818 |
Chemical Identifiers
| CAS Number | 57532-33-9 |
|---|---|
| SMILES | CC/C(=C/C1[NH+](C2=C(O1)C=CC(=C2)C3=CC=CC=C3)CCCCS(=O)(=O)[O-])/C=C/4\N(C5=C(O4)C=CC(=C5)C6=CC=CC=C6)CCCCS(=O)(=O)[O-].CC[NH+](CC)CC |
Product Overview
RefChem:566439 (CAS 57532-33-9), with molecular formula C45H57N3O8S2 and molecular weight 831.36 g/mol. IUPAC: 4-[5-phenyl-2-[(Z)-2-[(E)-[5-phenyl-3-(4-sulfonatobutyl)-1,3-benzoxazol-2-ylidene]methyl]but-1-enyl]-2,3-dihydro-1,3-benzoxazol-3-ium-3-yl]butane-1-sulfonate;triethylazanium.
Chemical Property Profile of RefChem:566439
Property Insights of RefChem:566439
The XLogP value of 5.9141 indicates that RefChem:566439 is lipophilic (fat-soluble), which may influence its absorption, distribution, and formulation strategy. The TPSA of 144.98 Ų indicates high polarity, suggesting RefChem:566439 may have limited membrane permeability but good aqueous solubility. Following Lipinski's Rule of Five, RefChem:566439 has 2 hydrogen bond donor(s) and 9 hydrogen bond acceptor(s), which may warrant consideration for formulation optimization.
Frequently Asked Questions
Frequently Asked Questions
What is the CAS number of RefChem:566439?
The CAS number of RefChem:566439 is 57532-33-9.
What is the molecular formula of RefChem:566439?
The molecular formula of RefChem:566439 is C45H57N3O8S2.
What is the molecular weight of RefChem:566439?
The molecular weight of RefChem:566439 is 831.36 g/mol.
Where can I buy RefChem:566439?
You can request a quote for RefChem:566439 directly from KEHONG BIO. Contact us or email info@kehongbio.com for pricing and availability.
Does KEHONG BIO offer custom synthesis for RefChem:566439?
Yes, KEHONG BIO provides custom synthesis services for RefChem:566439 and related compounds. Contact us with your specific requirements including quantity, purity, and timeline.