RefChem:118572
TL;DR: RefChem:118572 (CAS 64285-48-9) is a chemical compound with molecular formula C29H32N2O3S3 and molecular weight 552.16 g/mol, supplied by Kehong Biological (Henan Kehong Biological Technology Co., Ltd.) with CRO/CDMO custom synthesis services.
3-[2-[[3-[(3-ethyl-1,3-benzothiazol-2-ylidene)methyl]-5,5-dimethylcyclohex-2-en-1-ylidene]methyl]-1,3-benzothiazol-3-ium-3-yl]propane-1-sulfonate
Also Known As: 3-[2-[[3-[(3-Ethyl-1,3-benzothiazol-2-ylidene)methyl]-5,5-dimethylcyclohex-2-en-1-ylidene]methyl]-1,3-benzothiazol-3-ium-3-yl]propane-1-sulfonate, Benzothiazolium, 2-[[5,5-dimethyl-3-[[3-(3-sulfopropyl)-2(3H)-benzothiazolylidene]methyl]-2-cyclohexen-1-ylidene]methyl]-3-ethyl-, inner salt, Benzothiazolium, 2-((5,5-dimethyl-3-((3-(3-sulfopropyl)-2(3H)-benzothiazolylidene)methyl)-2-cyclohexen-1-ylidene)methyl)-3-ethyl-, hydroxide, inner salt, Benzothiazolium, 2-((5,5-dimethyl-3-((3-(3-sulfopropyl)-2(3H)-benzothiazolylidene)methyl)-2-cyclohexen-1-ylidene)methyl)-3-ethyl-, inner salt, EINECS 264-768-0
| Molecular Formula | C29H32N2O3S3 |
|---|---|
| Molecular Weight | 552.16 g/mol |
| LogP | 6.6 |
| Topological Polar Surface Area | 126.0 Ų |
| Hydrogen Bond Donors | 0 |
| Hydrogen Bond Acceptors | 6 |
| Rotatable Bonds | 6 |
| Exact Mass | 552.15753 |
| Heavy Atoms | 37 |
| Complexity | 1020.0 |
Chemical Identifiers
| CAS Number | 64285-48-9 |
|---|---|
| SMILES | CCN1C2=CC=CC=C2SC1=CC3=CC(=CC4=[N+](C5=CC=CC=C5S4)CCCS(=O)(=O)[O-])CC(C3)(C)C |
| InChIKey | YRFUOEGOPWKHQT-UHFFFAOYSA-N |
Product Overview
RefChem:118572 (CAS 64285-48-9), with molecular formula C29H32N2O3S3 and molecular weight 552.16 g/mol. IUPAC: 3-[2-[[3-[(3-ethyl-1,3-benzothiazol-2-ylidene)methyl]-5,5-dimethylcyclohex-2-en-1-ylidene]methyl]-1,3-benzothiazol-3-ium-3-yl]propane-1-sulfonate.
Chemical Property Profile of RefChem:118572
Property Insights of RefChem:118572
The XLogP value of 6.6 indicates that RefChem:118572 is lipophilic (fat-soluble), which may influence its absorption, distribution, and formulation strategy. The TPSA of 126.0 Ų falls within the moderate polarity range, balancing permeability and solubility for RefChem:118572. Following Lipinski's Rule of Five, RefChem:118572 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:118572?
The CAS number of RefChem:118572 is 64285-48-9.
What is the molecular formula of RefChem:118572?
The molecular formula of RefChem:118572 is C29H32N2O3S3.
What is the molecular weight of RefChem:118572?
The molecular weight of RefChem:118572 is 552.16 g/mol.
Where can I buy RefChem:118572?
You can request a quote for RefChem:118572 directly from KEHONG BIO. Contact us or email info@kehongbio.com for pricing and availability.
Does KEHONG BIO offer custom synthesis for RefChem:118572?
Yes, KEHONG BIO provides custom synthesis services for RefChem:118572 and related compounds. Contact us with your specific requirements including quantity, purity, and timeline.