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    Arimoclomol

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    DIGITAL CONTENT

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    2D Structure
    Also known as: Arimoclomol, 289893-25-0, Arimoclomol (usan), Brx-220 free base, Dsstox_cid_31490, Dsstox_rid_97375
    Molecular Formula
    C14H20ClN3O3
    Molecular Weight
    313.78  g/mol
    InChI Key
    SGEIEGAXKLMUIZ-XUVDNFPMSA-N
    1 2D Structure

    2D Structure

    2 Identification
    2.1 Computed Descriptors
    2.1.1 IUPAC Name
    (3Z)-N-[(2R)-2-hydroxy-3-piperidin-1-ylpropoxy]-1-oxidopyridin-1-ium-3-carboximidoyl chloride
    2.1.2 InChI
    InChI=1S/C14H20ClN3O3/c15-14(12-5-4-8-18(20)9-12)16-21-11-13(19)10-17-6-2-1-3-7-17/h4-5,8-9,13,19H,1-3,6-7,10-11H2/b16-14-/t13-/m1/s1
    2.1.3 InChI Key
    SGEIEGAXKLMUIZ-XUVDNFPMSA-N
    2.1.4 Canonical SMILES
    C1CCN(CC1)CC(CON=C(C2=C[N+](=CC=C2)[O-])Cl)O
    2.1.5 Isomeric SMILES
    C1CCN(CC1)C[C@H](CO/N=C(/C2=C[N+](=CC=C2)[O-])\Cl)O
    2.2 Synonyms
    2.2.1 MeSH Synonyms

    1. Arimoclomol

    2. Brx-220

    3. Brx220

    2.2.2 Depositor-Supplied Synonyms

    1. Arimoclomol

    2. 289893-25-0

    3. Arimoclomol (usan)

    4. Brx-220 Free Base

    5. Dsstox_cid_31490

    6. Dsstox_rid_97375

    7. Dsstox_gsid_57701

    8. Chembl2107726

    9. Dtxsid5057701

    10. Schembl12254225

    11. Tox21_113718

    12. Ncgc00253575-01

    13. Hy-106443

    14. Cas-289893-25-0

    15. Cs-0025833

    16. D11374

    17. (3z)-n-[(2r)-2-hydroxy-3-piperidin-1-ylpropoxy]-1-oxidopyridin-1-ium-3-carboximidoyl Chloride

    2.3 Create Date
    2006-10-23
    3 Chemical and Physical Properties
    Molecular Weight 313.78 g/mol
    Molecular Formula C14H20ClN3O3
    XLogP31.2
    Hydrogen Bond Donor Count1
    Hydrogen Bond Acceptor Count5
    Rotatable Bond Count6
    Exact Mass313.1193192 g/mol
    Monoisotopic Mass313.1193192 g/mol
    Topological Polar Surface Area70.5 Ų
    Heavy Atom Count21
    Formal Charge0
    Complexity337
    Isotope Atom Count0
    Defined Atom Stereocenter Count1
    Undefined Atom Stereocenter Count0
    Defined Bond Stereocenter Count1
    Undefined Bond Stereocenter Count0
    Covalently Bonded Unit Count1
    4 Pharmacology and Biochemistry
    4.1 ATC Code

    N - Nervous system

    N07 - Other nervous system drugs

    N07X - Other nervous system drugs

    N07XX - Other nervous system drugs

    N07XX17 - Arimoclomol