Mecetronium Ethylsulfate - ≥97% , CAS No.3006-10-8

CAS: 3006-10-8 Cat. No.: M1353837 Molecular Weight: 423.7 EC Number: 221-106-5 PubChem CID: 68650

GRADE & PURITY ≥97%

Storage

Room temperature

Shipped In

Normal

Specifications

Specifications & Purity

≥97%

Storage

Room temperature

Shipped In

Normal

Purity

≥97%

Names and Identifiers

• Canonical Smiles: CCCCCCCCCCCCCCCC[N+](C)(C)CC.CCOS(=O)(=O)[O-]
• IUPAC Name: ethyl-hexadecyl-dimethylazanium;ethyl sulfate
• InChIKey: UUHBNESUDPIHCI-UHFFFAOYSA-M
• INCHI: 1S/C20H44N.C2H6O4S/c1-5-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21(3,4)6-2;1-2-6-7(3,4)5/h5-20H2,1-4H3;2H2,1H3,(H,3,4,5)/q+1;/p-1
• Isomeric SMILES: CCCCCCCCCCCCCCCC[N+](C)(C)CC.CCOS(=O)(=O)[O-]
• PubChem CID: 68650
• Molecular Weight: 423.7

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Organic acids and derivatives
    • Class Organic sulfuric acids and derivatives
      • Subclass Sulfuric acid esters

• Kingdom: Organic compounds
• Superclass: Organic acids and derivatives
• Class: Organic sulfuric acids and derivatives
• Subclass: Sulfuric acid esters
• Intermediate Tree Nodes: Not available
• Direct Parent: Sulfuric acid monoesters
• Alternative Parents: Alkyl sulfates Tetraalkylammonium salts Organopnictogen compounds Organooxygen compounds Organic salts Organic oxides Hydrocarbon derivatives Amines
• Molecular Framework: Not available
• Substituents: Alkyl sulfate - Sulfate-ester - Sulfuric acid monoester - Tetraalkylammonium salt - Quaternary ammonium salt - Organic nitrogen compound - Organic oxygen compound - Organopnictogen compound - Organic oxide - Hydrocarbon derivative - Organic salt - Organooxygen compound - Organonitrogen compound - Amine - Aliphatic acyclic compound
• Description: This compound belongs to the class of organic compounds known as sulfuric acid monoesters. These are organic compounds containing the sulfuric acid monoester functional group, with the generic structure ROS(O)(=O)=O, (R=organyl 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: 423.700 g/mol
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 4
• Rotatable Bond Count: 17
• Exact Mass: 423.338 Da
• Monoisotopic Mass: 423.338 Da
• Topological Polar Surface Area: 74.800 Ų
• Heavy Atom Count: 28
• Formal Charge: 0
• Complexity: 302.000
• 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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