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    CAS 500791-70-8

    BUILDING BLOCK

    PharmaCompass
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    2D Structure
    Also known as: 500791-70-8, Des(methylsulfonyl) dronedarone oxalate, (5-amino-2-butyl-3-benzofuranyl)[4-[3-(dibutylamino)propoxy]phenyl]-methanone ethanedioate, (5-amino-2-butyl-1-benzofuran-3-yl)-[4-[3-(dibutylamino)propoxy]phenyl]methanone;oxalic acid, C32h44n2o7, Dtxsid40964511
    Molecular Formula
    C32H44N2O7
    Molecular Weight
    568.7  g/mol
    InChI Key
    VJVFIQVIPOMHOP-UHFFFAOYSA-N
    1 2D Structure

    2D Structure

    2 Identification
    2.1 Computed Descriptors
    2.1.1 IUPAC Name
    (5-amino-2-butyl-1-benzofuran-3-yl)-[4-[3-(dibutylamino)propoxy]phenyl]methanone;oxalic acid
    2.1.2 InChI
    InChI=1S/C30H42N2O3.C2H2O4/c1-4-7-11-28-29(26-22-24(31)14-17-27(26)35-28)30(33)23-12-15-25(16-13-23)34-21-10-20-32(18-8-5-2)19-9-6-3;3-1(4)2(5)6/h12-17,22H,4-11,18-21,31H2,1-3H3;(H,3,4)(H,5,6)
    2.1.3 InChI Key
    VJVFIQVIPOMHOP-UHFFFAOYSA-N
    2.1.4 Canonical SMILES
    CCCCC1=C(C2=C(O1)C=CC(=C2)N)C(=O)C3=CC=C(C=C3)OCCCN(CCCC)CCCC.C(=O)(C(=O)O)O
    2.2 Synonyms
    2.2.1 Depositor-Supplied Synonyms

    1. 500791-70-8

    2. Des(methylsulfonyl) Dronedarone Oxalate

    3. (5-amino-2-butyl-3-benzofuranyl)[4-[3-(dibutylamino)propoxy]phenyl]-methanone Ethanedioate

    4. (5-amino-2-butyl-1-benzofuran-3-yl)-[4-[3-(dibutylamino)propoxy]phenyl]methanone;oxalic Acid

    5. C32h44n2o7

    6. Dtxsid40964511

    7. Mfcd19440909

    8. Akos015920238

    9. Ds-1426

    10. 2-butyl-3-{4-[3-(dibutylamino)propoxy]benzoyl}-1-benzofuran-5-amine; Oxalic Acid

    11. Ft-0656014

    12. A827966

    13. (5-amino-2-butyl-3-benzofuranyl)(4-(3-(dibutylamino)propoxy)phenyl)methanone Oxalate

    14. (5-amino-2-butylbenzofuran-3-yl)(4-(3-(dibutylamino)-propoxy)phenyl)methanone Oxalate

    15. (5-amino-2-butylbenzofuran-3-yl)(4-(3-(dibutylamino)propoxy)phenyl)methanoneoxalate

    16. Oxalic Acid--(5-amino-2-butyl-1-benzofuran-3-yl){4-[3-(dibutylamino)propoxy]phenyl}methanone (1/1)

    2.3 Create Date
    2011-10-30
    3 Chemical and Physical Properties
    Molecular Weight 568.7 g/mol
    Molecular Formula C32H44N2O7
    Hydrogen Bond Donor Count3
    Hydrogen Bond Acceptor Count9
    Rotatable Bond Count17
    Exact Mass g/mol
    Monoisotopic Mass g/mol
    Topological Polar Surface Area143
    Heavy Atom Count41
    Formal Charge0
    Complexity656
    Isotope Atom Count0
    Defined Atom Stereocenter Count0
    Undefined Atom Stereocenter Count0
    Defined Bond Stereocenter Count0
    Undefined Bond Stereocenter Count0
    Covalently Bonded Unit Count2