C31H34Cl2F6N4O6S2.Na
TL;DR: C31H34Cl2F6N4O6S2.Na (CAS 33628-07-8) is a chemical compound with molecular formula C31H33Cl2F6N4NaO6S2 and molecular weight 828.10 g/mol, supplied by Kehong Biological (Henan Kehong Biological Technology Co., Ltd.) with CRO/CDMO custom synthesis services.
sodium 4-[5-chloro-2-[3-[6-chloro-1-ethyl-3-(4-sulfonatobutyl)-5-(trifluoromethyl)benzimidazol-3-ium-2-yl]prop-2-enylidene]-3-ethyl-6-(trifluoromethyl)benzimidazol-1-yl]butane-1-sulfonate
Also Known As: 1H-Benzimidazolium, 5-chloro-2-[3-[5-chloro-3-ethyl-1,3-dihydro-1-(4-sulfobutyl)-6-(trifluoromethyl)-2H-benzimidazol-2-ylidene]-1-propenyl]-3-ethyl-1-(4-sulfobutyl)-6-(trifluoromethyl)-, inner salt, sodium salt, 1H-Benzimidazolium, 5-chloro-2-(3-(5-chloro-3-ethyl-1,3-dihydro-1-(4-sulfobutyl)-6-(trifluoromethyl)-2H-benzimidazol-2-ylidene)-1-propenyl)-3-ethyl-1-(4-sulfobutyl)-6-(trifluoromethyl)-, inner salt, sodium salt, 1H-Benzimidazolium, 5-chloro-2-[3-[5-chloro-3-ethyl-1,3-dihydro-1-(4-sulfobutyl)-6-(trifluoromethyl)-2H-benzimidazol-2-ylidene]-1-propenyl]-3-ethyl-1-(4-sulfobutyl)-6-(trifluoromethyl)-, hydroxide, inner salt, sodium salt, 1H-Benzimidazolium, 6-chloro-2-(3-(5-chloro-3-ethyl-1,3-dihydro-1-(4-sulfobutyl)-6-(trifluoromethyl)-2H-benzimidazol-2-ylidene)-1-propen-1-yl)-1-ethyl-3-(4-sulfobutyl)-5-(trifluoromethyl)-, inner salt, sodium salt (1:1), 5-Chloro-2-[3-[[5-chloro-3-ethyl-1,3-dihydro-1-[4-(sodiosulfo)butyl]-6-(trifluoromethyl)-2H-benzimidazol]-2-ylidene]-1-propenyl]-3-ethyl-1-(4-sulfonatobutyl)-6-(trifluoromethyl)-1H-benzimidazol-3-ium
| Molecular Formula | C31H33Cl2F6N4NaO6S2 |
|---|---|
| Molecular Weight | 828.10 g/mol |
| LogP | 4.15 |
| Topological Polar Surface Area | 146.0 Ų |
| Hydrogen Bond Donors | 0 |
| Hydrogen Bond Acceptors | 14 |
| Rotatable Bonds | 12 |
| Exact Mass | 828.10205 |
| Heavy Atoms | 52 |
| Complexity | 1330.0 |
Chemical Identifiers
| CAS Number | 33628-07-8 |
|---|---|
| SMILES | CCN1C2=C(C=C(C(=C2)Cl)C(F)(F)F)[N+](=C1C=CC=C3N(C4=C(N3CCCCS(=O)(=O)[O-])C=C(C(=C4)Cl)C(F)(F)F)CC)CCCCS(=O)(=O)[O-].[Na+] |
| InChIKey | RYNJTCIHLVYZOG-UHFFFAOYSA-M |
Product Overview
C31H34Cl2F6N4O6S2.Na (CAS 33628-07-8), with molecular formula C31H33Cl2F6N4NaO6S2 and molecular weight 828.10 g/mol. IUPAC: sodium 4-[5-chloro-2-[3-[6-chloro-1-ethyl-3-(4-sulfonatobutyl)-5-(trifluoromethyl)benzimidazol-3-ium-2-yl]prop-2-enylidene]-3-ethyl-6-(trifluoromethyl)benzimidazol-1-yl]butane-1-sulfonate.
Chemical Property Profile of C31H34Cl2F6N4O6S2.Na
Property Insights of C31H34Cl2F6N4O6S2.Na
The XLogP value of 4.15 indicates that C31H34Cl2F6N4O6S2.Na is lipophilic (fat-soluble), which may influence its absorption, distribution, and formulation strategy. The TPSA of 146.0 Ų indicates high polarity, suggesting C31H34Cl2F6N4O6S2.Na may have limited membrane permeability but good aqueous solubility. Following Lipinski's Rule of Five, C31H34Cl2F6N4O6S2.Na has 0 hydrogen bond donor(s) and 14 hydrogen bond acceptor(s), which may warrant consideration for formulation optimization.
Frequently Asked Questions
Frequently Asked Questions
What is the CAS number of C31H34Cl2F6N4O6S2.Na?
The CAS number of C31H34Cl2F6N4O6S2.Na is 33628-07-8.
What is the molecular formula of C31H34Cl2F6N4O6S2.Na?
The molecular formula of C31H34Cl2F6N4O6S2.Na is C31H33Cl2F6N4NaO6S2.
What is the molecular weight of C31H34Cl2F6N4O6S2.Na?
The molecular weight of C31H34Cl2F6N4O6S2.Na is 828.10 g/mol.
Where can I buy C31H34Cl2F6N4O6S2.Na?
You can request a quote for C31H34Cl2F6N4O6S2.Na directly from KEHONG BIO. Contact us or email info@kehongbio.com for pricing and availability.
Does KEHONG BIO offer custom synthesis for C31H34Cl2F6N4O6S2.Na?
Yes, KEHONG BIO provides custom synthesis services for C31H34Cl2F6N4O6S2.Na and related compounds. Contact us with your specific requirements including quantity, purity, and timeline.