Welchol - ≥95% , CAS No.160051

CAS: 160051 Cat. No.: W1006507 分子式: C₃₁H₆₇Cl₃N₄O 分子量: 618.200

GRADE & PURITY ≥95%

Storage

Room temperature

Specifications

仕様と純度

≥95%

保管条件

Room temperature

純度

≥95%

名前と識別子

• カノニカル・スマイル: CCCCCCCCCCNCC=C.C[N+](C)(C)CCCCCCNCC=C.C=CCN.C1C(O1)CCl.Cl.[Cl-]
• IUPAC Name: 2-(chloromethyl)oxirane;prop-2-en-1-amine;N-prop-2-enyldecan-1-amine;trimethyl-[6-(prop-2-enylamino)hexyl]azanium;chloride;hydrochloride
• InChIKey: VTAKZNRDSPNOAU-UHFFFAOYSA-M
• INCHI: 1S/C13H27N.C12H27N2.C3H5ClO.C3H7N.2ClH/c1-3-5-6-7-8-9-10-11-13-14-12-4-2;1-5-10-13-11-8-6-7-9-12-14(2,3)4;4-1-3-2-5-3;1-2-3-4;;/h4,14H,2-3,5-13H2,1H3;5,13H,1,6-12H2,2-4H3;3H,1-2H2;2H,1,3-4H2;2*1H/q;+1;;;;/p-1
• 分子量: 618.200

Taxonomic Classification

Taxonomy Tree

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

• Kingdom: Organic compounds
• Superclass: Organic nitrogen compounds
• 分類: Organonitrogen compounds
• Subclass: Quaternary ammonium salts
• Intermediate Tree Nodes: Not available
• Direct Parent: Tetraalkylammonium salts
• Alternative Parents: Oxacyclic compounds Epoxides Dialkylamines Dialkyl ethers Organopnictogen compounds Organochlorides Organic chloride salts Monoalkylamines Hydrochlorides Hydrocarbon derivatives Alkyl chlorides
• Molecular Framework: Not available
• Substituents: Tetraalkylammonium salt - Oxacycle - Organoheterocyclic compound - Secondary amine - Ether - Oxirane - Secondary aliphatic amine - Dialkyl ether - Organic oxygen compound - Organopnictogen compound - Hydrocarbon derivative - Organic chloride salt - Hydrochloride - Organic salt - Primary amine - Organooxygen compound - Organochloride - Organohalogen compound - Primary aliphatic amine - Amine - Alkyl halide - Alkyl chloride - Aliphatic heteromonocyclic compound
• 説明: 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: 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

化学的性質と物理的性質

• 分子量: 618.200 g/mol
• Hydrogen Bond Donor Count: 4
• Hydrogen Bond Acceptor Count: 5
• Rotatable Bond Count: 22
• Exact Mass: 616.438 Da
• Monoisotopic Mass: 616.438 Da
• Topological Polar Surface Area: 62.600 Ų
• Heavy Atom Count: 39
• Formal Charge: 0
• Complexity: 301.000
• Isotope Atom Count: 0
• Defined Atom Stereocenter Count: 0
• Undefined Atom Stereocenter Count: 1
• Defined Bond Stereocenter Count: 0
• Undefined Bond Stereocenter Count: 0
• The total count of all stereochemical bonds: 0
• Covalently-Bonded Unit Count: 6

XLogP3