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    Betaine Salicylate

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    2D Structure
    Also known as: Betaine, salicylate, 17671-53-3, Drf395f9ay, (carboxymethyl)trimethylammonium salicylate, Methanaminium, 1-carboxy-n,n,n-trimethyl-, 2-hydroxybenzoate (1:1), Benzoic acid, 2-hydroxy-, ion(1-), 1-carboxy-n,n,n-trimethylmethanaminium
    Molecular Formula
    C12H17NO5
    Molecular Weight
    255.27  g/mol
    InChI Key
    CFXSFDXXYYHZFU-UHFFFAOYSA-N
    FDA UNII
    DRF395F9AY
    1 2D Structure

    2D Structure

    2 Identification
    2.1 Computed Descriptors
    2.1.1 IUPAC Name
    carboxymethyl(trimethyl)azanium;2-carboxyphenolate
    2.1.2 InChI
    InChI=1S/C7H6O3.C5H11NO2/c8-6-4-2-1-3-5(6)7(9)10;1-6(2,3)4-5(7)8/h1-4,8H,(H,9,10);4H2,1-3H3
    2.1.3 InChI Key
    CFXSFDXXYYHZFU-UHFFFAOYSA-N
    2.1.4 Canonical SMILES
    C[N+](C)(C)CC(=O)O.C1=CC=C(C(=C1)C(=O)O)[O-]
    2.2 Other Identifiers
    2.2.1 UNII
    DRF395F9AY
    2.3 Synonyms
    2.3.1 Depositor-Supplied Synonyms

    1. Betaine, Salicylate

    2. 17671-53-3

    3. Drf395f9ay

    4. (carboxymethyl)trimethylammonium Salicylate

    5. Methanaminium, 1-carboxy-n,n,n-trimethyl-, 2-hydroxybenzoate (1:1)

    6. Benzoic Acid, 2-hydroxy-, Ion(1-), 1-carboxy-n,n,n-trimethylmethanaminium

    7. Methanaminium, 1-carboxy-n,n,n-trimethyl-, Salt With 2-hydroxybenzoic Acid (1:1)

    8. Carboxymethyl(trimethyl)azanium;2-carboxyphenolate

    9. Unii-drf395f9ay

    10. Betaine Salicylate [inci]

    11. Dtxsid60170177

    12. Q27276570

    13. (carboxymethyl)trimethylazanium 2-carboxybenzen-1-olate

    2.4 Create Date
    2013-07-08
    3 Chemical and Physical Properties
    Molecular Weight 255.27 g/mol
    Molecular Formula C12H17NO5
    Hydrogen Bond Donor Count2
    Hydrogen Bond Acceptor Count5
    Rotatable Bond Count3
    Exact Mass255.11067264 g/mol
    Monoisotopic Mass255.11067264 g/mol
    Topological Polar Surface Area97.7 Ų
    Heavy Atom Count18
    Formal Charge0
    Complexity226
    Isotope Atom Count0
    Defined Atom Stereocenter Count0
    Undefined Atom Stereocenter Count0
    Defined Bond Stereocenter Count0
    Undefined Bond Stereocenter Count0
    Covalently Bonded Unit Count2