N-cyclopentyl-N,N-dimethyl-3,4-bis(tetradecyloxy)-benzenemethanaminium, iodide , CAS No.1202208-36-3

CAS: 1202208-36-3 Cat. No.: N343863 Molecular Weight: 756 PubChem CID: 25223004

Synonyms

MS-31339 | CAY10614 | N-{[3,4-BIS(TETRADECYLOXY)PHENYL]METHYL}-N,N-DIMETHYLCYCLOPENTANAMINIUM IODIDE | AKOS040756392 | SCHEMBL669749 | cyclopentyl-[[3,4-di(tetradecoxy)phenyl]methyl]-dimethylazanium;iodide | N-(3,4-Bis(tetradecyloxy)benzyl)-N,N-dimethylcy

Storage

Store at -20°C

Shipped In

Ice chest + Ice pads

Overview

Lipid A is a lipid-rich component of endotoxin, also known as lipopolysaccharide (LPS), which in turn is part of the outer membrane of Gram-negative bacteria. Lipid A activates toll-like receptor 4 (TLR4), initiating an immune response. An antagonist of Lipid A activation of TLR4, exhibiting an IC50 value of 1.68 μM in a cell-based assay using modified human embryonic kidney (HEK) cells. It does not significantly affect HEK cell viability. In a model of sepsis, this chemical dramatically and significantly improves survival of mice given intraperitoneal LPS

Specifications

Synonyms

MS-31339 | CAY10614 | N-{[3, 4-BIS(TETRADECYLOXY)PHENYL]METHYL}-N, N-DIMETHYLCYCLOPENTANAMINIUM IODIDE | AKOS040756392 | SCHEMBL669749 | cyclopentyl-[[3, 4-di(tetradecoxy)phenyl]methyl]-dimethylazanium;iodide | N-(3, 4-Bis(tetradecyloxy)benzyl)-N, N-dimethylcy

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

ANTAGONIST

Names and Identifiers

• Canonical Smiles: CCCCCCCCCCCCCCOC1=C(C=C(C=C1)C[N+](C)(C)C2CCCC2)OCCCCCCCCCCCCCC.[I-]
• IUPAC Name: cyclopentyl-[[3,4-di(tetradecoxy)phenyl]methyl]-dimethylazanium;iodide
• InChIKey: UXOPVNPWTUWUEA-UHFFFAOYSA-M
• INCHI: 1S/C42H78NO2.HI/c1-5-7-9-11-13-15-17-19-21-23-25-29-35-44-41-34-33-39(38-43(3,4)40-31-27-28-32-40)37-42(41)45-36-30-26-24-22-20-18-16-14-12-10-8-6-2;/h33-34,37,40H,5-32,35-36,38H2,1-4H3;1H/q+1;/p-1
• Isomeric SMILES: CCCCCCCCCCCCCCOC1=C(C=C(C=C1)C[N+](C)(C)C2CCCC2)OCCCCCCCCCCCCCC.[I-]
• PubChem CID: 25223004
• Molecular Weight: 756

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Benzenoids
    • Class Benzene and substituted derivatives
      • Subclass Phenylmethylamines

• Kingdom: Organic compounds
• Superclass: Benzenoids
• Class: Benzene and substituted derivatives
• Subclass: Phenylmethylamines
• Intermediate Tree Nodes: Not available
• Direct Parent: Phenylmethylamines
• Alternative Parents: Phenoxy compounds Phenol ethers Benzylamines Aralkylamines Alkyl aryl ethers Tetraalkylammonium salts Organic zwitterions Organic iodide salts Hydrocarbon derivatives
• Molecular Framework: Aromatic homomonocyclic compounds
• Substituents: Phenoxy compound - Benzylamine - Phenol ether - Phenylmethylamine - Alkyl aryl ether - Aralkylamine - Tetraalkylammonium salt - Quaternary ammonium salt - Ether - Organic salt - Organic iodide salt - Hydrocarbon derivative - Organooxygen compound - Organonitrogen compound - Organic nitrogen compound - Organic oxygen compound - Amine - Organic zwitterion - Aromatic homomonocyclic compound
• Description: This compound belongs to the class of organic compounds known as phenylmethylamines. These are compounds containing a phenylmethtylamine moiety, which consists of a phenyl group substituted by an methanamine.
• 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

Associated Targets(non-human)

Iap Intestinal alkaline phosphatase (419 Activities)

Discover Target: Iap

Activity Type	Relation	Activity value	Units	Action Type	Journal	PubMed Id	doi	Assay Aladdin ID

Mechanisms of Action

Chemical and Physical Properties

• Molecular Weight: 756.000 g/mol
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 3
• Rotatable Bond Count: 31
• Exact Mass: 755.508 Da
• Monoisotopic Mass: 755.508 Da
• Topological Polar Surface Area: 18.500 Ų
• Heavy Atom Count: 46
• Formal Charge: 0
• Complexity: 630.000
• 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: 2

XLogP3