TAE-1 - ≥98% , CAS No.1414469-59-2

CAS: 1414469-59-2 Cat. No.: T412937 Formula: C₃₉H₅₁I₃N₆O₉ Molecular Weight: 1128.57 PubChem CID: 91885432

GRADE & PURITY ≥98%

Storage

Store at -20°C

Shipped In

Ice chest + Ice pads

Overview

Information

TAE-1 is an inhibitor of amyloid-β fibril formation and aggregation. TAE-1 inhibits cholinesterases AChE and BuChE with IC50 of 0.3 μM and 3.9 μM, respectively.

Specifications

Specifications & Purity

≥98%

Biochemical and Physiological Mechanisms

TAE-1 is an inhibitor of amyloid-β fibril formation and aggregation. TAE-1 inhibits cholinesterases AChE and BuChE with IC50 of 0.3 μM and 3.9 μM, respectively.

Storage

Store at -20°C

Shipped In

Ice chest + Ice pads

This product requires cold chain shipping. Ground and other economy services are not available.

Action Type

INHIBITOR

Purity

≥98%

Names and Identifiers

• Pubchem Sid: 528767334
• 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.[I-].[I-].[I-]
• IUPAC Name: 2-[4-[[4,6-bis[4-[2-(trimethylazaniumyl)ethoxycarbonyl]phenoxy]-1,3,5-triazin-2-yl]oxy]benzoyl]oxyethyl-trimethylazanium;triiodide
• InChIKey: SGOMELGTKOLYEZ-UHFFFAOYSA-K
• INCHI: 1S/C39H51N6O9.3HI/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;3*1H/q+3;;;/p-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.[I-].[I-].[I-]
• WGK Germany: 3
• PubChem CID: 91885432
• Molecular Weight: 1128.57

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Organic oxygen compounds
    • Class Organooxygen compounds
      • Subclass Ethers

• 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 Organic iodide salts 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 - Triazine - Benzenoid - 1,3,5-triazine - Quaternary ammonium salt - Heteroaromatic compound - Tetraalkylammonium salt - Carboxylic acid ester - Azacycle - Carboxylic acid derivative - Organoheterocyclic compound - Amine - Organonitrogen compound - Hydrocarbon derivative - Organic oxide - Organic salt - Organic iodide salt - Organic nitrogen 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

Data sources

1. Djoumbou Feunang Y, Eisner R, Knox C, Chepelev L, Hastings J, Owen G, Fahy E, Steinbeck C, Subramanian S, Bolton E, Greiner R, and Wishart DS. ClassyFire: Automated Chemical Classification With A Comprehensive, Computable Taxonomy. Journal of Cheminformatics, 2016, 8:61.

DOI: 10.1186/s13321-016-0174-y

Chemical and Physical Properties

• Molecular Weight: 1128.600 g/mol
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 15
• Rotatable Bond Count: 21
• Exact Mass: 1128.09 Da
• Monoisotopic Mass: 1128.09 Da
• Topological Polar Surface Area: 145.000 Ų
• Heavy Atom Count: 57
• Formal Charge: 0
• 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: 4

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