CP 113818 - ≥99% , CAS No.135025-12-6

CAS: 135025-12-6 Cat. No.: C1001498 Molecular Weight: 470.800

GRADE & PURITY ≥99%

Storage

Store at -20°C

Shipped In

Ice chest + Ice pads

Specifications

Specifications & Purity

≥99%

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

≥99%

Names and Identifiers

• Canonical Smiles: CCCCCCCC[C@@H](C(=O)NC1=C(C=C(N=C1SC)C)SC)SCCCCCC
• IUPAC Name: (2S)-2-hexylsulfanyl-N-[6-methyl-2,4-bis(methylsulfanyl)pyridin-3-yl]decanamide
• InChIKey: XAMYAYIMCKELIP-FQEVSTJZSA-N
• INCHI: 1S/C24H42N2OS3/c1-6-8-10-12-13-14-16-20(30-17-15-11-9-7-2)23(27)26-22-21(28-4)18-19(3)25-24(22)29-5/h18,20H,6-17H2,1-5H3,(H,26,27)/t20-/m0/s1
• Molecular Weight: 470.800

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Organic nitrogen compounds
    • Class Organonitrogen compounds
      • Subclass N-arylamides

• Kingdom: Organic compounds
• Superclass: Organic nitrogen compounds
• Class: Organonitrogen compounds
• Subclass: N-arylamides
• Intermediate Tree Nodes: Not available
• Direct Parent: N-arylamides
• Alternative Parents: Methylpyridines Alkylarylthioethers Fatty amides Heteroaromatic compounds Secondary carboxylic acid amides Sulfenyl compounds Dialkylthioethers Azacyclic compounds Organopnictogen compounds Organic oxides Hydrocarbon derivatives Carbonyl compounds
• Molecular Framework: Aromatic heteromonocyclic compounds
• Substituents: Aryl thioether - N-arylamide - Methylpyridine - Alkylarylthioether - Fatty amide - Pyridine - Fatty acyl - Heteroaromatic compound - Carboxamide group - Secondary carboxylic acid amide - Carboxylic acid derivative - Azacycle - Organoheterocyclic compound - Dialkylthioether - Sulfenyl compound - Thioether - Carbonyl group - Hydrocarbon derivative - Organosulfur compound - Organooxygen compound - Organic oxide - Organopnictogen compound - Organic oxygen compound - Aromatic heteromonocyclic compound
• Description: This compound belongs to the class of organic compounds known as n-arylamides. These are organic compounds that contain a carboxamide group that is N-linked to a aryl group. They have the generic structure RC(=O)N(R')H, R = organyl group and R'= aryl group.
• 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: 470.800 g/mol
• XLogP3: 8.800
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 5
• Rotatable Bond Count: 17
• Exact Mass: 470.246 Da
• Monoisotopic Mass: 470.246 Da
• Topological Polar Surface Area: 118.000 Ų
• Heavy Atom Count: 30
• Formal Charge: 0
• Complexity: 439.000
• Isotope Atom Count: 0
• Defined Atom Stereocenter Count: 1
• 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