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    Chemistry

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    Also known as: 117977-18-1, 4-(3-methoxypropoxy)-2,3-dimethylpyridine-n-oxide, 4-(3-methoxypropoxy)-2,3-dimethyl-1-oxidopyridin-1-ium, Pyridine,4-(3-methoxypropoxy)-2,3-dimethyl-, 1-oxide, Schembl3891060, Dtxsid80434162
    Molecular Formula
    C11H17NO3
    Molecular Weight
    211.26  g/mol
    InChI Key
    NZQKWDSCDLYKDF-UHFFFAOYSA-N
    CAS 117977-18-1
    1 2D Structure

    CAS 117977-18-1

    2 Identification
    2.1 Computed Descriptors
    2.1.1 IUPAC Name
    4-(3-methoxypropoxy)-2,3-dimethyl-1-oxidopyridin-1-ium
    2.1.2 InChI
    InChI=1S/C11H17NO3/c1-9-10(2)12(13)6-5-11(9)15-8-4-7-14-3/h5-6H,4,7-8H2,1-3H3
    2.1.3 InChI Key
    NZQKWDSCDLYKDF-UHFFFAOYSA-N
    2.1.4 Canonical SMILES
    CC1=C(C=C[N+](=C1C)[O-])OCCCOC
    2.2 Synonyms
    2.2.1 Depositor-Supplied Synonyms

    1. 117977-18-1

    2. 4-(3-methoxypropoxy)-2,3-dimethylpyridine-n-oxide

    3. 4-(3-methoxypropoxy)-2,3-dimethyl-1-oxidopyridin-1-ium

    4. Pyridine,4-(3-methoxypropoxy)-2,3-dimethyl-, 1-oxide

    5. Schembl3891060

    6. Dtxsid80434162

    7. Mfcd06658538

    8. Zinc21986059

    9. Akos015852517

    10. As-49814

    11. Ft-0756537

    12. N10928

    13. 4-(3-methoxypropoxy)-2,3-dimethylpyridine1-oxide

    14. 4-(3-methoxypropoxy)-2,3-dimethylpyridine N-oxide

    15. Q-101516

    16. 4-(3-methoxy-propoxy)-2,3-dimethyl-pyridine N-oxide

    17. 4-(3-methoxypropoxy)-2,3-dimethyl-pyridine N-oxide

    18. 4-(3-methoxypropoxy)-2,3-dimethylpyridineridine N-oxide

    19. 4-(3-methoxypropoxy)-2,3-dimethyl-1-oxo-1lambda~5~-pyridine

    2.3 Create Date
    2006-10-25
    3 Chemical and Physical Properties
    Molecular Weight 211.26 g/mol
    Molecular Formula C11H17NO3
    XLogP30.8
    Hydrogen Bond Donor Count0
    Hydrogen Bond Acceptor Count3
    Rotatable Bond Count5
    Exact Mass211.12084340 g/mol
    Monoisotopic Mass211.12084340 g/mol
    Topological Polar Surface Area43.9 Ų
    Heavy Atom Count15
    Formal Charge0
    Complexity177
    Isotope Atom Count0
    Defined Atom Stereocenter Count0
    Undefined Atom Stereocenter Count0
    Defined Bond Stereocenter Count0
    Undefined Bond Stereocenter Count0
    Covalently Bonded Unit Count1
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