RefChem:118698
TL;DR: RefChem:118698 (CAS 61890-96-8) is a chemical compound with molecular formula C34H37N2NaO9S3 and molecular weight 736.16 g/mol, supplied by Kehong Biological (Henan Kehong Biological Technology Co., Ltd.) with CRO/CDMO custom synthesis services.
sodium 4-[2-[2-[[5,6-dimethoxy-3-(3-sulfonatopropyl)-1,3-benzothiazol-3-ium-2-yl]methylidene]butylidene]-5-phenyl-1,3-benzoxazol-3-yl]butane-2-sulfonate
Also Known As: Benzoxazolium, 2-(2-((5,6-dimethoxy-3-(3-sulfopropyl)-2(3H)-benzothiazolylidene)methyl)-1-buten-1-yl)-5-phenyl-3-(3-sulfobutyl)-, inner salt, sodium salt (1:1), Benzoxazolium, 2-(2-((5,6-dimethoxy-3-(3-sulfopropyl)-2(3H)-benzothiazolylidene)methyl)-1-butenyl)-5-phenyl-3-(3-sulfobutyl)-, inner salt, sodium salt, N,N'-bis[4-[(1-methylpyridin-1-ium-4-yl)amino]phenyl]heptanediamide,dibromide, Benzoxazolium, 2-[2-[[5,6-dimethoxy-3-(3-sulfopropyl)-2(3H)-benzothiazolylidene]methyl]-1-buten-1-yl]-5-phenyl-3-(3-sulfobutyl)-, inner salt, sodium salt (1:1), Hydrogen 2-(2-((5,6-dimethoxy-3-(3-sulphonatopropyl)-3H-benzothiazol-2-ylidene)methyl)but-1-enyl)-5-phenyl-3-(3-sulphonatobutyl)benzoxazolium, sodium salt
| Molecular Formula | C34H37N2NaO9S3 |
|---|---|
| Molecular Weight | 736.16 g/mol |
| LogP | 2.67 |
| Topological Polar Surface Area | 194.0 Ų |
| Hydrogen Bond Donors | 0 |
| Hydrogen Bond Acceptors | 11 |
| Rotatable Bonds | 12 |
| Exact Mass | 736.1559 |
| Heavy Atoms | 49 |
| Complexity | 1310.0 |
Chemical Identifiers
| CAS Number | 61890-96-8 |
|---|---|
| SMILES | CCC(=CC1=[N+](C2=CC(=C(C=C2S1)OC)OC)CCCS(=O)(=O)[O-])C=C3N(C4=C(O3)C=CC(=C4)C5=CC=CC=C5)CCC(C)S(=O)(=O)[O-].[Na+] |
| InChIKey | JWLOSFPPSXIHSQ-UHFFFAOYSA-M |
Product Overview
RefChem:118698 (CAS 61890-96-8), with molecular formula C34H37N2NaO9S3 and molecular weight 736.16 g/mol. IUPAC: sodium 4-[2-[2-[[5,6-dimethoxy-3-(3-sulfonatopropyl)-1,3-benzothiazol-3-ium-2-yl]methylidene]butylidene]-5-phenyl-1,3-benzoxazol-3-yl]butane-2-sulfonate.
Chemical Property Profile of RefChem:118698
Property Insights of RefChem:118698
The XLogP value of 2.67 suggests moderate lipophilicity, balancing water solubility and membrane permeability for RefChem:118698. The TPSA of 194.0 Ų indicates high polarity, suggesting RefChem:118698 may have limited membrane permeability but good aqueous solubility. Following Lipinski's Rule of Five, RefChem:118698 has 0 hydrogen bond donor(s) and 11 hydrogen bond acceptor(s), which may warrant consideration for formulation optimization.
Frequently Asked Questions
Frequently Asked Questions
What is the CAS number of RefChem:118698?
The CAS number of RefChem:118698 is 61890-96-8.
What is the molecular formula of RefChem:118698?
The molecular formula of RefChem:118698 is C34H37N2NaO9S3.
What is the molecular weight of RefChem:118698?
The molecular weight of RefChem:118698 is 736.16 g/mol.
Where can I buy RefChem:118698?
You can request a quote for RefChem:118698 directly from KEHONG BIO. Contact us or email info@kehongbio.com for pricing and availability.
Does KEHONG BIO offer custom synthesis for RefChem:118698?
Yes, KEHONG BIO provides custom synthesis services for RefChem:118698 and related compounds. Contact us with your specific requirements including quantity, purity, and timeline.