RefChem:118751
TL;DR: RefChem:118751 (CAS 60711-74-2) is a chemical compound with molecular formula C60H92N2O5S and molecular weight 952.67 g/mol, supplied by Kehong Biological (Henan Kehong Biological Technology Co., Ltd.) with CRO/CDMO custom synthesis services.
4-methylbenzenesulfonate;3-octadecyl-2-[3-(3-octadecyl-1,3-benzoxazol-3-ium-2-yl)prop-2-enylidene]-1,3-benzoxazole
Also Known As: n,n'-dioctadecyloxacarbocyanine p-toluenesulfonate, Benzoxazolium, 3-octadecyl-2-(3-(3-octadecyl-2(3H)-benzoxazolylidene)-1-propen-1-yl)-, 4-methylbenzenesulfonate (1:1), Benzoxazolium, 3-octadecyl-2-(3-(3-octadecyl-2(3H)-benzoxazolylidene)-1-propenyl)-, salt with 4-methylbenzenesulfonic acid (1:1), Benzoxazolium, 3-octadecyl-2-[3-(3-octadecyl-2(3H)-benzoxazolylidene)-1-propenyl]-, salt with 4-methylbenzenesulfonic acid (1:1), N,N'-DIOCTADECYLOXACARBOCYANINE P-TOLUENESULFONATE, 99
| Molecular Formula | C60H92N2O5S |
|---|---|
| Molecular Weight | 952.67 g/mol |
| LogP | 17.9 |
| Topological Polar Surface Area | 95.1 Ų |
| Hydrogen Bond Donors | 0 |
| Hydrogen Bond Acceptors | 6 |
| Rotatable Bonds | 36 |
| Exact Mass | 952.67267 |
| Heavy Atoms | 68 |
| Complexity | 1110.0 |
Chemical Identifiers
| CAS Number | 60711-74-2 |
|---|---|
| SMILES | CCCCCCCCCCCCCCCCCCN1C2=CC=CC=C2OC1=CC=CC3=[N+](C4=CC=CC=C4O3)CCCCCCCCCCCCCCCCCC.CC1=CC=C(C=C1)S(=O)(=O)[O-] |
| InChIKey | AGONTKXFFSJLQO-UHFFFAOYSA-M |
Patent-Derived Application Labels
Derived from 4 IPC patent classification(s) across the SureChEMBL global patent database.
Product Overview
RefChem:118751 (CAS 60711-74-2), with molecular formula C60H92N2O5S and molecular weight 952.67 g/mol. IUPAC: 4-methylbenzenesulfonate;3-octadecyl-2-[3-(3-octadecyl-1,3-benzoxazol-3-ium-2-yl)prop-2-enylidene]-1,3-benzoxazole.
Chemical Property Profile of RefChem:118751
Property Insights of RefChem:118751
The XLogP value of 17.9 indicates that RefChem:118751 is lipophilic (fat-soluble), which may influence its absorption, distribution, and formulation strategy. The TPSA of 95.1 Ų falls within the moderate polarity range, balancing permeability and solubility for RefChem:118751. Following Lipinski's Rule of Five, RefChem:118751 has 0 hydrogen bond donor(s) and 6 hydrogen bond acceptor(s), which may warrant consideration for formulation optimization.
Frequently Asked Questions
Frequently Asked Questions
What is the CAS number of RefChem:118751?
The CAS number of RefChem:118751 is 60711-74-2.
What is the molecular formula of RefChem:118751?
The molecular formula of RefChem:118751 is C60H92N2O5S.
What is the molecular weight of RefChem:118751?
The molecular weight of RefChem:118751 is 952.67 g/mol.
Where can I buy RefChem:118751?
You can request a quote for RefChem:118751 directly from KEHONG BIO. Contact us or email info@kehongbio.com for pricing and availability.
Does KEHONG BIO offer custom synthesis for RefChem:118751?
Yes, KEHONG BIO provides custom synthesis services for RefChem:118751 and related compounds. Contact us with your specific requirements including quantity, purity, and timeline.