for sensitive chromatographic and analytical workflows requiring minimal baseline interference.
Room temperature Ships Check lot-specific COA for exact specifications.
SDS, COA, datasheet, and spec sheet available for download. Lot-specific COA accessible via lot number lookup.
Cited in 0 peer-reviewed publications across chromatography, organic synthesis, and cross-coupling reactions.
| ALogP | 5.3 |
|---|
| Canonical Smiles | C[N+](C)(C)CCOC(=O)C1=CC=C(C=C1)OC2=NC(=NC(=N2)OC3=CC=C(C=C3)C(=O)OCC[N+](C)(C)C)OC4=CC=C(C=C4)C(=O)OCC[N+](C)(C)C |
|---|---|
| IUPAC Name | 2-[4-[[4,6-bis[4-[2-(trimethylazaniumyl)ethoxycarbonyl]phenoxy]-1,3,5-triazin-2-yl]oxy]benzoyl]oxyethyl-trimethylazanium |
| InChIKey | BLMNXXGEDNNOQP-UHFFFAOYSA-N |
| INCHI | 1S/C39H51N6O9/c1-43(2,3)22-25-49-34(46)28-10-16-31(17-11-28)52-37-40-38(53-32-18-12-29(13-19-32)35(47)50-26-23-44(4,5)6)42-39(41-37)54-33-20-14-30(15-21-33)36(48)51-27-24-45(7,8)9/h10-21H,22-27H2,1-9H3/q+3 |
| Isomeric SMILES | C[N+](C)(C)CCOC(=O)C1=CC=C(C=C1)OC2=NC(=NC(=N2)OC3=CC=C(C=C3)C(=O)OCC[N+](C)(C)C)OC4=CC=C(C=C4)C(=O)OCC[N+](C)(C)C |
| PubChem CID | 91885433 |
| Molecular Weight | 747.9 |
Comprehensive hazard, handling, storage, and regulatory compliance document.
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View spec sheet →Taxonomy Tree
| Kingdom | Organic compounds |
|---|---|
| Superclass | Organic oxygen compounds |
| Class | Organooxygen compounds |
| Subclass | Ethers |
| Intermediate Tree Nodes | Not available |
| Direct Parent | Diarylethers |
| Alternative Parents | Benzoic acid esters Phenoxy compounds Phenol ethers Benzoyl derivatives Cholines 1,3,5-triazines Tetraalkylammonium salts Heteroaromatic compounds Carboxylic acid esters Azacyclic compounds Organic oxides Hydrocarbon derivatives Amines Organic cations |
| Molecular Framework | Aromatic heteromonocyclic compounds |
| Substituents | Diaryl ether - Benzoate ester - Benzoic acid or derivatives - Phenoxy compound - Benzoyl - Phenol ether - Choline - Monocyclic benzene moiety - 1,3,5-triazine - Benzenoid - Triazine - Tetraalkylammonium salt - Heteroaromatic compound - Quaternary ammonium salt - Carboxylic acid ester - Azacycle - Carboxylic acid derivative - Organoheterocyclic compound - Amine - Hydrocarbon derivative - Organic oxide - Organic nitrogen compound - Organonitrogen compound - Organic cation - Aromatic heteromonocyclic compound |
| Description | This compound belongs to the class of organic compounds known as diarylethers. These are organic compounds containing the dialkyl ether functional group, with the formula ROR', where R and R' are aryl groups. |
| External Descriptors | Not available |
| Activity Type | Activity Value -log(M) | Mechanism of Action | Activity Reference | Publications (PubMed IDs) |
|---|
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
| Molecular Weight | 747.900 g/mol |
|---|---|
| XLogP3 | 5.300 |
| Hydrogen Bond Donor Count | 0 |
| Hydrogen Bond Acceptor Count | 12 |
| Rotatable Bond Count | 21 |
| Exact Mass | 747.372 Da |
| Monoisotopic Mass | 747.372 Da |
| Topological Polar Surface Area | 145.000 Ų |
| Heavy Atom Count | 54 |
| Formal Charge | 3 |
| Complexity | 1010.000 |
| Isotope Atom Count | 0 |
| Defined Atom Stereocenter Count | 0 |
| Undefined Atom Stereocenter Count | 0 |
| Defined Bond Stereocenter Count | 0 |
| Undefined Bond Stereocenter Count | 0 |
| The total count of all stereochemical bonds | 0 |
| Covalently-Bonded Unit Count | 1 |
![2-[4-[[4,6-Bis[4-[2-(trimethylazaniumyl)ethoxycarbonyl]phenoxy]-1,3,5-triazin-2-yl]oxy]benzoyl]oxyethyl-trimethylazanium - CAS No(B669282) by Aladdin Scientific](https://www.aladdinsci.com/media/catalog/product/cache/207e23213cf636ccdef205098cf3c8a3/B/6/B669282.jpg)