1-Methyl-1，4-diazabicyclo[2.2.2]octan-1-ium iodide - ≥97% , CAS No.14968-74-2

CAS: 14968-74-2 Cat. No.: M768386 Molecular Weight: 254.11 PubChem CID: 10422413

GRADE & PURITY ≥97%

Storage

Store at 2-8°C,Protected from light,Argon charged

Shipped In

Wet ice

Specifications

Specifications & Purity

≥97%

Storage

Store at 2-8°C, Protected from light, Argon charged

Shipped In

Wet ice

This product requires cold chain shipping. Ground and other economy services are not available.

Purity

≥97%

Names and Identifiers

• Canonical Smiles: C[N+]12CCN(CC1)CC2.[I-]
• IUPAC Name: 1-methyl-4-aza-1-azoniabicyclo[2.2.2]octane;iodide
• InChIKey: WPDLGBDMQXIVFN-UHFFFAOYSA-M
• INCHI: 1S/C7H15N2.HI/c1-9-5-2-8(3-6-9)4-7-9;/h2-7H2,1H3;1H/q+1;/p-1
• Isomeric SMILES: C[N+]12CCN(CC1)CC2.[I-]
• PubChem CID: 10422413
• Molecular Weight: 254.11

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Organoheterocyclic compounds
    • Class Diazinanes
      • Subclass Piperazines
        • Level5 N-alkylpiperazines
          • Level6 N-methylpiperazines

• Kingdom: Organic compounds
• Superclass: Organoheterocyclic compounds
• Class: Diazinanes
• Subclass: Piperazines
• Intermediate Tree Nodes: N-alkylpiperazines
• Direct Parent: N-methylpiperazines
• Alternative Parents: Tetraalkylammonium salts Trialkylamines Azacyclic compounds Organic iodide salts Hydrocarbon derivatives Organic cations
• Molecular Framework: Aliphatic heteropolycyclic compounds
• Substituents: N-methylpiperazine - Tetraalkylammonium salt - Quaternary ammonium salt - Tertiary aliphatic amine - Tertiary amine - Azacycle - Organic nitrogen compound - Hydrocarbon derivative - Organic iodide salt - Organic salt - Organonitrogen compound - Amine - Organic cation - Aliphatic heteropolycyclic compound
• Description: This compound belongs to the class of organic compounds known as n-methylpiperazines. These are organic compounds containing a piperazine ring where the nitrogen ring atom carries a methyl 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: 254.110 g/mol
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 2
• Rotatable Bond Count: 0
• Exact Mass: 254.028 Da
• Monoisotopic Mass: 254.028 Da
• Topological Polar Surface Area: 3.200 Ų
• Heavy Atom Count: 10
• Formal Charge: 0
• Complexity: 100.000
• 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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