3-Ethyl-2-(3-(3-ethyl-3H-benzoxazol-2-ylidene)prop-1-enyl)benzoxazolium iodide
TL;DR: 3-Ethyl-2-(3-(3-ethyl-3H-benzoxazol-2-ylidene)prop-1-enyl)benzoxazolium iodide (CAS 905-96-4) is a chemical compound with molecular formula C21H21IN2O2 and molecular weight 460.06 g/mol, supplied by Kehong Biological (Henan Kehong Biological Technology Co., Ltd.) with CRO/CDMO custom synthesis services.
3-ethyl-2-[3-(3-ethyl-1,3-benzoxazol-3-ium-2-yl)prop-2-enylidene]-1,3-benzoxazole iodide
Also Known As: C3-oxacyanine, 3,3'-Diethyloxacarbocyanine iodide, DOC Iodide, (2,5-dimethylphenyl)thiourea, 3,3'-DiethyloxacarbocyanineIodide
| Molecular Formula | C21H21IN2O2 |
|---|---|
| Molecular Weight | 460.06 g/mol |
| LogP | 1.52 |
| Topological Polar Surface Area | 29.5 Ų |
| Hydrogen Bond Donors | 0 |
| Hydrogen Bond Acceptors | 4 |
| Rotatable Bonds | 4 |
| Exact Mass | 460.0648 |
| Heavy Atoms | 26 |
| Complexity | 474.0 |
Chemical Identifiers
| CAS Number | 905-96-4 |
|---|---|
| SMILES | CCN1C2=CC=CC=C2OC1=CC=CC3=[N+](C4=CC=CC=C4O3)CC.[I-] |
| InChIKey | FIZZUEJIOKEFFZ-UHFFFAOYSA-M |
Patent-Derived Application Labels
Derived from 9 IPC patent classification(s) across the SureChEMBL global patent database.
Product Overview
3-Ethyl-2-(3-(3-ethyl-3H-benzoxazol-2-ylidene)prop-1-enyl)benzoxazolium iodide (CAS 905-96-4), with molecular formula C21H21IN2O2 and molecular weight 460.06 g/mol. IUPAC: 3-ethyl-2-[3-(3-ethyl-1,3-benzoxazol-3-ium-2-yl)prop-2-enylidene]-1,3-benzoxazole iodide.
Chemical Property Profile of 3-Ethyl-2-(3-(3-ethyl-3H-benzoxazol-2-ylidene)prop-1-enyl)benzoxazolium iodide
Property Insights of 3-Ethyl-2-(3-(3-ethyl-3H-benzoxazol-2-ylidene)prop-1-enyl)benzoxazolium iodide
The XLogP value of 1.52 suggests moderate lipophilicity, balancing water solubility and membrane permeability for 3-Ethyl-2-(3-(3-ethyl-3H-benzoxazol-2-ylidene)prop-1-enyl)benzoxazolium iodide. With a topological polar surface area (TPSA) of 29.5 Ų, 3-Ethyl-2-(3-(3-ethyl-3H-benzoxazol-2-ylidene)prop-1-enyl)benzoxazolium iodide exhibits relatively low polarity, potentially indicating favorable cell membrane permeability. Following Lipinski's Rule of Five, 3-Ethyl-2-(3-(3-ethyl-3H-benzoxazol-2-ylidene)prop-1-enyl)benzoxazolium iodide has 0 hydrogen bond donor(s) and 4 hydrogen bond acceptor(s), all within the drug-like range, suggesting favorable oral bioavailability potential.
Frequently Asked Questions
Frequently Asked Questions
What is the CAS number of 3-Ethyl-2-(3-(3-ethyl-3H-benzoxazol-2-ylidene)prop-1-enyl)benzoxazolium iodide?
The CAS number of 3-Ethyl-2-(3-(3-ethyl-3H-benzoxazol-2-ylidene)prop-1-enyl)benzoxazolium iodide is 905-96-4.
What is the molecular formula of 3-Ethyl-2-(3-(3-ethyl-3H-benzoxazol-2-ylidene)prop-1-enyl)benzoxazolium iodide?
The molecular formula of 3-Ethyl-2-(3-(3-ethyl-3H-benzoxazol-2-ylidene)prop-1-enyl)benzoxazolium iodide is C21H21IN2O2.
What is the molecular weight of 3-Ethyl-2-(3-(3-ethyl-3H-benzoxazol-2-ylidene)prop-1-enyl)benzoxazolium iodide?
The molecular weight of 3-Ethyl-2-(3-(3-ethyl-3H-benzoxazol-2-ylidene)prop-1-enyl)benzoxazolium iodide is 460.06 g/mol.
Where can I buy 3-Ethyl-2-(3-(3-ethyl-3H-benzoxazol-2-ylidene)prop-1-enyl)benzoxazolium iodide?
You can request a quote for 3-Ethyl-2-(3-(3-ethyl-3H-benzoxazol-2-ylidene)prop-1-enyl)benzoxazolium iodide directly from KEHONG BIO. Contact us or email info@kehongbio.com for pricing and availability.
Does KEHONG BIO offer custom synthesis for 3-Ethyl-2-(3-(3-ethyl-3H-benzoxazol-2-ylidene)prop-1-enyl)benzoxazolium iodide?
Yes, KEHONG BIO provides custom synthesis services for 3-Ethyl-2-(3-(3-ethyl-3H-benzoxazol-2-ylidene)prop-1-enyl)benzoxazolium iodide and related compounds. Contact us with your specific requirements including quantity, purity, and timeline.