Echothiophate Iodide , CAS No.513-10-0

CAS: 513-10-0 Cat. No.: E1063120 Molecular Weight: 383.23 PubChem CID: 10547

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Specifications

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

Names and Identifiers

• Canonical Smiles: CCOP(=O)(OCC)SCC[N+](C)(C)C.[I-]
• IUPAC Name: 2-diethoxyphosphorylsulfanylethyl(trimethyl)azanium;iodide
• InChIKey: OVXQHPWHMXOFRD-UHFFFAOYSA-M
• INCHI: 1S/C9H23NO3PS.HI/c1-6-12-14(11,13-7-2)15-9-8-10(3,4)5;/h6-9H2,1-5H3;1H/q+1;/p-1
• Isomeric SMILES: CCOP(=O)(OCC)SCC[N+](C)(C)C.[I-]
• PubChem CID: 10547
• Molecular Weight: 383.23

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Organic nitrogen compounds
    • Class Organonitrogen compounds
      • Subclass Quaternary ammonium salts

• Kingdom: Organic compounds
• Superclass: Organic nitrogen compounds
• Class: Organonitrogen compounds
• Subclass: Quaternary ammonium salts
• Intermediate Tree Nodes: Not available
• Direct Parent: Tetraalkylammonium salts
• Alternative Parents: Sulfenyl compounds Organothiophosphorus compounds Organopnictogen compounds Organooxygen compounds Organic oxides Organic iodide salts Hydrocarbon derivatives Amines
• Molecular Framework: Aliphatic acyclic compounds
• Substituents: Tetraalkylammonium salt - Sulfenyl compound - Organothiophosphorus compound - Organic oxygen compound - Organopnictogen compound - Organic oxide - Hydrocarbon derivative - Organic iodide salt - Organic salt - Organosulfur compound - Organooxygen compound - Amine - Aliphatic acyclic compound
• Description: This compound belongs to the class of organic compounds known as tetraalkylammonium salts. These are organonitrogen compounds containing a quaternary ammonium substituted with four alkyl chains.
• External Descriptors: quaternary ammonium salt - iodide salt

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: 383.230 g/mol
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 5
• Rotatable Bond Count: 8
• Exact Mass: 383.018 Da
• Monoisotopic Mass: 383.018 Da
• Topological Polar Surface Area: 60.800 Ų
• Heavy Atom Count: 16
• Formal Charge: 0
• Complexity: 208.000
• 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

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