RefChem:118634
TL;DR: RefChem:118634 (CAS 15979-19-8) is a chemical compound with molecular formula C39H45IN2S2 and molecular weight 732.21 g/mol, supplied by Kehong Biological (Henan Kehong Biological Technology Co., Ltd.) with CRO/CDMO custom synthesis services.
RefChem:118634
3-ethyl-2-[[3-[3-[3-[(3-ethyl-1,3-benzothiazol-3-ium-2-yl)methylidene]-5,5-dimethylcyclohexen-1-yl]prop-2-enylidene]-5,5-dimethylcyclohexen-1-yl]methylidene]-1,3-benzothiazole iodide
Also Known As: 3-Ethyl-2-((3-(3-(3-((3-ethyl-2(3H)-benzothiazolylidene)methyl)-5,5-dimethyl-2-cyclohexen-1-ylidene)-1-propenyl)-5,5-dimethyl-2-cyclohexen-1-ylidene)methyl)benzothiazolium iodide, Benzothiazolium, 3-ethyl-2-((3-(3-(3-((3-ethyl-2(3H)-benzothiazolylidene)methyl)-5,5-dimethyl-2-cyclohexen-1-ylidene)-1-propen-1-yl)-5,5-dimethyl-2-cyclohexen-1-ylidene)methyl)-, iodide (1:1), Benzothiazolium, 3-ethyl-2-((3-(3-(3-((3-ethyl-2(3H)-benzothiazolylidene)methyl)-5,5-dimethyl-2-cyclohexen-1-ylidene)-1-propenyl)-5,5-dimethyl-2-cyclohexen-1-ylidene)methyl)-, iodide, Benzothiazolium, 3-ethyl-2-[[3-[3-[3-[(3-ethyl-2(3H)-benzothiazolylidene)methyl]-5,5-dimethyl-2-cyclohexen-1-ylidene]-1-propen-1-yl]-5,5-dimethyl-2-cyclohexen-1-ylidene]methyl]-, iodide (1:1), 3-Ethyl-2-((3-(3-(3-((3-ethyl-3H-benzothiazol-2-ylidene)methyl)-5,5-dimethylcyclohex-2-en-1-ylidene)prop-1-enyl)-5,5-dimethylcyclohex-2-en-1-ylidene)methyl)benzothiazolium iodide
| Molecular Formula | C39H45IN2S2 |
|---|---|
| Molecular Weight | 732.21 g/mol |
| LogP | 8.05 |
| Topological Polar Surface Area | 60.7 Ų |
| Hydrogen Bond Donors | 0 |
| Hydrogen Bond Acceptors | 4 |
| Rotatable Bonds | 6 |
| Exact Mass | 732.2069 |
| Heavy Atoms | 44 |
| Complexity | 1130.0 |
Chemical Identifiers
| CAS Number | 15979-19-8 |
|---|---|
| SMILES | CCN1C2=CC=CC=C2SC1=CC3=CC(=CC=CC4=CC(=CC5=[N+](C6=CC=CC=C6S5)CC)CC(C4)(C)C)CC(C3)(C)C.[I-] |
| InChIKey | FNPCQDVGQPFHND-UHFFFAOYSA-M |
Product Overview
RefChem:118634 (CAS 15979-19-8), with molecular formula C39H45IN2S2 and molecular weight 732.21 g/mol. IUPAC: 3-ethyl-2-[[3-[3-[3-[(3-ethyl-1,3-benzothiazol-3-ium-2-yl)methylidene]-5,5-dimethylcyclohexen-1-yl]prop-2-enylidene]-5,5-dimethylcyclohexen-1-yl]methylidene]-1,3-benzothiazole iodide.
Chemical Property Profile of RefChem:118634
Property Insights of RefChem:118634
The XLogP value of 8.05 indicates that RefChem:118634 is lipophilic (fat-soluble), which may influence its absorption, distribution, and formulation strategy. The TPSA of 60.7 Ų falls within the moderate polarity range, balancing permeability and solubility for RefChem:118634. Following Lipinski's Rule of Five, RefChem:118634 has 0 hydrogen bond donor(s) and 4 hydrogen bond acceptor(s), which may warrant consideration for formulation optimization.
Frequently Asked Questions
Frequently Asked Questions
What is the CAS number of RefChem:118634?
The CAS number of RefChem:118634 is 15979-19-8.
What is the molecular formula of RefChem:118634?
The molecular formula of RefChem:118634 is C39H45IN2S2.
What is the molecular weight of RefChem:118634?
The molecular weight of RefChem:118634 is 732.21 g/mol.
Where can I buy RefChem:118634?
You can request a quote for RefChem:118634 directly from KEHONG BIO. Contact us or email info@kehongbio.com for pricing and availability.
Does KEHONG BIO offer custom synthesis for RefChem:118634?
Yes, KEHONG BIO provides custom synthesis services for RefChem:118634 and related compounds. Contact us with your specific requirements including quantity, purity, and timeline.