RefChem:566438
TL;DR: RefChem:566438 (CAS 23368-58-3) is a chemical compound with molecular formula C39H40N2O8S2 and molecular weight 728.22 g/mol, supplied by Kehong Biological (Henan Kehong Biological Technology Co., Ltd.) with CRO/CDMO custom synthesis services.
4-[5-phenyl-2-[2-[[5-phenyl-3-(4-sulfobutyl)-1,3-benzoxazol-3-ium-2-yl]methylidene]butylidene]-1,3-benzoxazol-3-yl]butane-1-sulfonate
Also Known As: 5-Phenyl-2-(2-((5-phenyl-3-(sulfobutyl)-2-benzoxazolinylidene)methyl-1-butenyl)-3-(4-sulfobutyl)benzoxazolium hydroxide, inner salt, Benzoxazolium, 5-phenyl-2-(2-((5-phenyl-3-(4-sulfobutyl)-2(3H)-benzoxazolylidene)methyl)-1-buten-1-yl)-3-(4-sulfobutyl)-, inner salt, Benzoxazolium, 5-phenyl-2-(2-((5-phenyl-3-(4-sulfobutyl)-2(3H)-benzoxazolylidene)methyl)-1-butenyl)-3-(4-sulfobutyl)-, inner salt, 4-[5-Phenyl-2-(2-{[5-phenyl-3-(4-sulfobutyl)-3H-1,3-benzoxazol-1-ium-2-yl]methylidene}butylidene)-1,3-benzoxazol-3(2H)-yl]butane-1-sulfonate, 4-[5-phenyl-2-[2-[[5-phenyl-3-(4-sulfobutyl)-1,3-benzoxazol-2-ylidene]methyl]but-1-enyl]-1,3-benzoxazol-3-ium-3-yl]butane-1-sulfonate
| Molecular Formula | C39H40N2O8S2 |
|---|---|
| Molecular Weight | 728.22 g/mol |
| LogP | 7.9 |
| Topological Polar Surface Area | 158.0 Ų |
| Hydrogen Bond Donors | 1 |
| Hydrogen Bond Acceptors | 9 |
| Rotatable Bonds | 14 |
| Exact Mass | 728.2226 |
| Heavy Atoms | 51 |
| Complexity | 1380.0 |
Chemical Identifiers
| CAS Number | 23368-58-3 |
|---|---|
| SMILES | CCC(=CC1=[N+](C2=C(O1)C=CC(=C2)C3=CC=CC=C3)CCCCS(=O)(=O)O)C=C4N(C5=C(O4)C=CC(=C5)C6=CC=CC=C6)CCCCS(=O)(=O)[O-] |
| InChIKey | PNBPXAZPFGEQNX-UHFFFAOYSA-N |
Product Overview
RefChem:566438 (CAS 23368-58-3), with molecular formula C39H40N2O8S2 and molecular weight 728.22 g/mol. IUPAC: 4-[5-phenyl-2-[2-[[5-phenyl-3-(4-sulfobutyl)-1,3-benzoxazol-3-ium-2-yl]methylidene]butylidene]-1,3-benzoxazol-3-yl]butane-1-sulfonate.
Chemical Property Profile of RefChem:566438
Property Insights of RefChem:566438
The XLogP value of 7.9 indicates that RefChem:566438 is lipophilic (fat-soluble), which may influence its absorption, distribution, and formulation strategy. The TPSA of 158.0 Ų indicates high polarity, suggesting RefChem:566438 may have limited membrane permeability but good aqueous solubility. Following Lipinski's Rule of Five, RefChem:566438 has 1 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:566438?
The CAS number of RefChem:566438 is 23368-58-3.
What is the molecular formula of RefChem:566438?
The molecular formula of RefChem:566438 is C39H40N2O8S2.
What is the molecular weight of RefChem:566438?
The molecular weight of RefChem:566438 is 728.22 g/mol.
Where can I buy RefChem:566438?
You can request a quote for RefChem:566438 directly from KEHONG BIO. Contact us or email info@kehongbio.com for pricing and availability.
Does KEHONG BIO offer custom synthesis for RefChem:566438?
Yes, KEHONG BIO provides custom synthesis services for RefChem:566438 and related compounds. Contact us with your specific requirements including quantity, purity, and timeline.