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    Chemistry

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    Also known as: 1069-62-1, (2-acetyl-4-methylpentyl)trimethylammonium iodide, (2-acetyl-4-methylpentyl)-trimethylazanium;iodide, 2-acetyl-n,n,n,4-tetramethyl-1-pentanaminium iodide, Schembl234392, Mfcd28143141
    Molecular Formula
    C11H24INO
    Molecular Weight
    313.22  g/mol
    InChI Key
    QCTKXTXHDRLVAT-UHFFFAOYSA-M
    CAS 1069-62-1
    1 2D Structure

    CAS 1069-62-1

    2 Identification
    2.1 Computed Descriptors
    2.1.1 IUPAC Name
    (2-acetyl-4-methylpentyl)-trimethylazanium;iodide
    2.1.2 InChI
    InChI=1S/C11H24NO.HI/c1-9(2)7-11(10(3)13)8-12(4,5)6;/h9,11H,7-8H2,1-6H3;1H/q+1;/p-1
    2.1.3 InChI Key
    QCTKXTXHDRLVAT-UHFFFAOYSA-M
    2.1.4 Canonical SMILES
    CC(C)CC(C[N+](C)(C)C)C(=O)C.[I-]
    2.2 Synonyms
    2.2.1 Depositor-Supplied Synonyms

    1. 1069-62-1

    2. (2-acetyl-4-methylpentyl)trimethylammonium Iodide

    3. (2-acetyl-4-methylpentyl)-trimethylazanium;iodide

    4. 2-acetyl-n,n,n,4-tetramethyl-1-pentanaminium Iodide

    5. Schembl234392

    6. Mfcd28143141

    7. As-68128

    8. Cs-0023420

    9. Ft-0774568

    10. (2-acetyl-4-methyl-pentyl)-trimethyl-ammonium

    11. 2-acetyl-n,n,n,4-tetramethylpentan-1-aminiumiodide

    12. (2-acetyl-4-methyl-pentyl)-trimethyl-ammonium Iodide

    13. 2-acetyl-n,n,n,4-tetramethylpentan-l-aminium Iodide

    14. Trimethyl[2-(2-methylpropyl)-3-oxobutyl]azanium Iodide

    15. 2-acetyl-n,n,n,4-tetramethylpentan-1-aminium Iodide Salt

    2.3 Create Date
    2015-02-02
    3 Chemical and Physical Properties
    Molecular Weight 313.22 g/mol
    Molecular Formula C11H24INO
    Hydrogen Bond Donor Count0
    Hydrogen Bond Acceptor Count2
    Rotatable Bond Count5
    Exact Mass313.09026 g/mol
    Monoisotopic Mass313.09026 g/mol
    Topological Polar Surface Area17.1 Ų
    Heavy Atom Count14
    Formal Charge0
    Complexity167
    Isotope Atom Count0
    Defined Atom Stereocenter Count0
    Undefined Atom Stereocenter Count1
    Defined Bond Stereocenter Count0
    Undefined Bond Stereocenter Count0
    Covalently Bonded Unit Count2

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