1-(Chloromethyl)-1，4-diazabicyclo[2.2.2]octan-1-ium chloride - ≥97% , CAS No.36273-11-7

CAS: 36273-11-7 Cat. No.: D725373 Peso molecular: 197.1 PubChem CID: 10997944

GRADE & PURITY ≥97%

Storage

Room temperature

Specifications

Especificaciones y pureza

≥97%

Condiciones de almacenamiento de almacenamiento

Room temperature

Pureza

≥97%

Nombres e identificadores

• Sonrisas canónicas: C1C[N+]2(CCN1CC2)CCl.[Cl-]
• IUPAC Name: 1-(chloromethyl)-4-aza-1-azoniabicyclo[2.2.2]octane;chloride
• InChIKey: RKVXEZAWSNSRPA-UHFFFAOYSA-M
• INCHI: 1S/C7H14ClN2.ClH/c8-7-10-4-1-9(2-5-10)3-6-10;/h1-7H2;1H/q+1;/p-1
• Isómeros SMILES: C1C[N+]2(CCN1CC2)CCl.[Cl-]
• PubChem CID: 10997944
• Peso molecular: 197.1

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Organoheterocyclic compounds
    • Clase Diazinanes
      • Subclass Piperazines

• Kingdom: Organic compounds
• Superclass: Organoheterocyclic compounds
• Clase: Diazinanes
• Subclass: Piperazines
• Intermediate Tree Nodes: Not available
• Direct Parent: N-alkylpiperazines
• Alternative Parents: Tetraalkylammonium salts Trialkylamines Azacyclic compounds Organochlorides Organic chloride salts Hydrocarbon derivatives Alkyl chlorides Organic cations
• Molecular Framework: Aliphatic heteropolycyclic compounds
• Substituents: N-alkylpiperazine - Quaternary ammonium salt - Tetraalkylammonium salt - Tertiary amine - Tertiary aliphatic amine - Azacycle - Alkyl chloride - Alkyl halide - Organic salt - Organic chloride salt - Hydrocarbon derivative - Organic nitrogen compound - Organonitrogen compound - Organochloride - Organohalogen compound - Amine - Organic cation - Aliphatic heteropolycyclic compound
• Descripción: This compound belongs to the class of organic compounds known as n-alkylpiperazines. These are organic compounds containing a piperazine ring where the nitrogen ring atom carries an alkyl 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

Propiedades químicas y físicas

• Peso molecular: 197.100 g/mol
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 2
• Rotatable Bond Count: 1
• Exact Mass: 196.053 Da
• Monoisotopic Mass: 196.053 Da
• Topological Polar Surface Area: 3.200 Ų
• Heavy Atom Count: 11
• Formal Charge: 0
• Complexity: 116.000
• 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

XLogP3