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    Valethamate

    ACTIVE PHARMA INGREDIENTS

    FINISHED DOSAGE FORMULATIONS

    PharmaCompass
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    2D Structure
    Also known as: Valethamate ion, Valethamate cation, 16376-74-2, D64s64qvx7, Murel, N,n-diethyl-n-methyl-2-(3-methyl-2-phenylvaleryloxy)ethylammonium
    Molecular Formula
    C19H32NO2+
    Molecular Weight
    306.5  g/mol
    InChI Key
    UPPMZCXMQRVMME-UHFFFAOYSA-N
    FDA UNII
    D64S64QVX7
    1 2D Structure

    2D Structure

    2 Identification
    2.1 Computed Descriptors
    2.1.1 IUPAC Name
    diethyl-methyl-[2-(3-methyl-2-phenylpentanoyl)oxyethyl]azanium
    2.1.2 InChI
    InChI=1S/C19H32NO2/c1-6-16(4)18(17-12-10-9-11-13-17)19(21)22-15-14-20(5,7-2)8-3/h9-13,16,18H,6-8,14-15H2,1-5H3/q+1
    2.1.3 InChI Key
    UPPMZCXMQRVMME-UHFFFAOYSA-N
    2.1.4 Canonical SMILES
    CCC(C)C(C1=CC=CC=C1)C(=O)OCC[N+](C)(CC)CC
    2.2 Other Identifiers
    2.2.1 UNII
    D64S64QVX7
    2.3 Synonyms
    2.3.1 MeSH Synonyms

    1. Epidosin

    2. N,n-diethyl-n-methyl-2-(3-methyl-2-phenylvaleryloxy)ethylammonium Bromide

    3. Valethamate Bromide

    2.3.2 Depositor-Supplied Synonyms

    1. Valethamate Ion

    2. Valethamate Cation

    3. 16376-74-2

    4. D64s64qvx7

    5. Murel

    6. N,n-diethyl-n-methyl-2-(3-methyl-2-phenylvaleryloxy)ethylammonium

    7. Ethanaminium, N,n-diethyl-n-methyl-2-((3-methyl-1-oxo-2-phenylpentyl)oxy)-

    8. N,n-diethyl-n-methyl-2-((3-methyl-1-oxo-2-phenylpentyl)oxy)ethanaminium

    9. Epidosan

    10. Ncgc00185757-01

    11. Unii-d64s64qvx7

    12. Letamate

    13. Velamate

    14. Elist

    15. Release V

    16. Valethamate [who-dd]

    17. Schembl249537

    18. Chembl2111176

    19. Dtxsid40859155

    20. Chebi:135303

    21. Diethyl-methyl-[2-(3-methyl-2-phenylpentanoyl)oxyethyl]azanium

    22. Db13497

    23. Q27276155

    24. Diethyl-methyl-[2-(3-methyl-2-phenyl-pentanoyl)oxyethyl]ammonium

    25. N,n-diethyl-n-methyl-2-[(3-methyl-2-phenylpentanoyl)oxy]ethan-1-aminium

    26. Ammonium, Diethyl(2-hydroxyethyl)methyl-, 3-methyl-2-phenylvalerate (ester) (8ci)

    27. Ethanaminium, N,n-diethyl-n-methyl-2-[(3-methyl-1-oxo-2-phenylpentyl)oxy]-, Bromide

    2.4 Create Date
    2005-03-25
    3 Chemical and Physical Properties
    Molecular Weight 306.5 g/mol
    Molecular Formula C19H32NO2+
    XLogP34.4
    Hydrogen Bond Donor Count0
    Hydrogen Bond Acceptor Count2
    Rotatable Bond Count10
    Exact Mass306.243304264 g/mol
    Monoisotopic Mass306.243304264 g/mol
    Topological Polar Surface Area26.3 Ų
    Heavy Atom Count22
    Formal Charge1
    Complexity319
    Isotope Atom Count0
    Defined Atom Stereocenter Count0
    Undefined Atom Stereocenter Count2
    Defined Bond Stereocenter Count0
    Undefined Bond Stereocenter Count0
    Covalently Bonded Unit Count1
    4 Pharmacology and Biochemistry
    4.1 ATC Code

    A - Alimentary tract and metabolism

    A03 - Drugs for functional gastrointestinal disorders

    A03A - Drugs for functional gastrointestinal disorders

    A03AX - Other drugs for functional gastrointestinal disorders

    A03AX14 - Valethamate