Tetra-n-hexylammonium perchlorate , CAS No.4656-81-9

CAS: 4656-81-9 Cat. No.: T770572 Molecular Weight: 454.13 EC Number: 225-095-8

Storage

Room temperature

Shipped In

Normal

Specifications

Storage

Room temperature

Shipped In

Normal

Names and Identifiers

• Canonical Smiles: CCCCCC[N+](CCCCCC)(CCCCCC)CCCCCC.[O-]Cl(=O)(=O)=O
• InChIKey: RLCKPGXHGKSGOS-UHFFFAOYSA-M
• INCHI: 1S/C24H52N.ClHO4/c1-5-9-13-17-21-25(22-18-14-10-6-2,23-19-15-11-7-3)24-20-16-12-8-4;2-1(3,4)5/h5-24H2,1-4H3;(H,2,3,4,5)/q+1;/p-1
• Isomeric SMILES: CCCCCC[N+](CCCCCC)(CCCCCC)CCCCCC.[O-]Cl(=O)(=O)=O
• UN Number: 1479
• Molecular Weight: 454.13

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Organic oxygen compounds
    • Class Organic oxoanionic compounds
      • Subclass Organic perchlorates

• Kingdom: Organic compounds
• Superclass: Organic oxygen compounds
• Class: Organic oxoanionic compounds
• Subclass: Organic perchlorates
• Intermediate Tree Nodes: Not available
• Direct Parent: Organic perchlorates
• Alternative Parents: Organic perchlorate salts Tetraalkylammonium salts Organopnictogen compounds Organic oxides Hydrocarbon derivatives Amines
• Molecular Framework: Aliphatic acyclic compounds
• Substituents: Organic perchlorate salt - Organic perchlorate - Tetraalkylammonium salt - Quaternary ammonium salt - Organic nitrogen compound - Organopnictogen compound - Organic oxide - Hydrocarbon derivative - Organic salt - Organonitrogen compound - Amine - Aliphatic acyclic compound
• Description: This compound belongs to the class of organic compounds known as organic perchlorates. These are organic compounds containing the perchlorate oxoanion, with the formula [ClO4]-.
• 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

• Melt Point(°C): 110-113°C
• Molecular Weight: 454.100 g/mol
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 4
• Rotatable Bond Count: 20
• Exact Mass: 453.358 Da
• Monoisotopic Mass: 453.358 Da
• Topological Polar Surface Area: 74.300 Ų
• Heavy Atom Count: 30
• Formal Charge: 0
• Complexity: 291.000
• 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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