1-Fluoro-4-methyl-1,4-diazoniabicyclo[2.2.2]octane tetrafluoroborate - ≥95% , CAS No.159269-48-4

CAS: 159269-48-4 Cat. No.: S189040 Molecular Weight: 319.82 EC Number: 683-595-5 PubChem CID: 15252127

GRADE & PURITY ≥95%

Synonyms

DTXSID30570483 | J-503980 | Selectfluor(R) II reagent | AMY3128 | Selectfluor II reagent | FD2029 | 1-fluoro-4-methyl-1,4-diazabicyclo[2.2.2]octane-1,4-diium; bis(tetrafluoroboranuide) | SCHEMBL4047386 | 1-fluoro-4-methyl-1,4-diazoniabicyclo[2.2.2]octane

Storage

Room temperature

Shipped In

Normal

Specifications

Synonyms

DTXSID30570483 | J-503980 | Selectfluor(R) II reagent | AMY3128 | Selectfluor II reagent | FD2029 | 1-fluoro-4-methyl-1, 4-diazabicyclo[2.2.2]octane-1, 4-diium; bis(tetrafluoroboranuide) | SCHEMBL4047386 | 1-fluoro-4-methyl-1, 4-diazoniabicyclo[2.2.2]octane

Specifications & Purity

≥95%

Storage

Room temperature

Shipped In

Normal

Purity

≥95%

Names and Identifiers

• Canonical Smiles: [B-](F)(F)(F)F.[B-](F)(F)(F)F.C[N+]12CC[N+](CC1)(CC2)F
• IUPAC Name: 1-fluoro-4-methyl-1,4-diazoniabicyclo[2.2.2]octane;ditetrafluoroborate
• InChIKey: IOFVFPDMQWZSPW-UHFFFAOYSA-N
• INCHI: 1S/C7H15FN2.2BF4/c1-9-2-5-10(8,6-3-9)7-4-9;2*2-1(3,4)5/h2-7H2,1H3;;/q+2;2*-1
• Isomeric SMILES: [B-](F)(F)(F)F.[B-](F)(F)(F)F.C[N+]12CC[N+](CC1)(CC2)F
• PubChem CID: 15252127
• UN Number: 3088
• Packing Group: II
• Molecular Weight: 319.82

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 Organic metalloid salts Azacyclic compounds Hydrocarbon derivatives Amines Organic cations
• Molecular Framework: Aliphatic heteropolycyclic compounds
• Substituents: N-methylpiperazine - Tetraalkylammonium salt - Quaternary ammonium salt - Azacycle - Organic metalloid salt - Organic nitrogen compound - Hydrocarbon derivative - 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: 319.820 g/mol
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 11
• Rotatable Bond Count: 0
• Exact Mass: 320.128 Da
• Monoisotopic Mass: 320.128 Da
• Topological Polar Surface Area: 0.000 Ų
• Heavy Atom Count: 20
• Formal Charge: 0
• Complexity: 152.000
• 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: 3

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