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    Cholestyramine

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    2D Structure
    Also known as: Q418006
    Molecular Formula
    C21H30ClN
    Molecular Weight
    331.9  g/mol
    InChI Key
    KNDHRUPPBXRELB-UHFFFAOYSA-M
    1 2D Structure

    2D Structure

    2 Identification
    2.1 Computed Descriptors
    2.1.1 IUPAC Name
    [4-[3-(4-ethylphenyl)butyl]phenyl]-trimethylazanium;chloride
    2.1.2 InChI
    InChI=1S/C21H30N.ClH/c1-6-18-9-13-20(14-10-18)17(2)7-8-19-11-15-21(16-12-19)22(3,4)5;/h9-17H,6-8H2,1-5H3;1H/q+1;/p-1
    2.1.3 InChI Key
    KNDHRUPPBXRELB-UHFFFAOYSA-M
    2.1.4 Canonical SMILES
    CCC1=CC=C(C=C1)C(C)CCC2=CC=C(C=C2)[N+](C)(C)C.[Cl-]
    2.2 Synonyms
    2.2.1 Depositor-Supplied Synonyms

    1. Q418006

    2.3 Create Date
    2013-02-04
    3 Chemical and Physical Properties
    Molecular Weight 331.9 g/mol
    Molecular Formula C21H30ClN
    Hydrogen Bond Donor Count0
    Hydrogen Bond Acceptor Count1
    Rotatable Bond Count6
    Exact Mass331.2066777 g/mol
    Monoisotopic Mass331.2066777 g/mol
    Topological Polar Surface Area0 Ų
    Heavy Atom Count23
    Formal Charge0
    Complexity300
    Isotope Atom Count0
    Defined Atom Stereocenter Count0
    Undefined Atom Stereocenter Count1
    Defined Bond Stereocenter Count0
    Undefined Bond Stereocenter Count0
    Covalently Bonded Unit Count2