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    CAS 64228-78-0

    BUILDING BLOCK

    MARKET PLACE

    PharmaCompass
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    2D Structure
    Also known as: 64228-78-0, Atracurium dioxalate, Cisatracurium oxalate, 5-[3-[1-[(3,4-dimethoxyphenyl)methyl]-6,7-dimethoxy-3,4-dihydro-1h-isoquinolin-2-yl]propanoyloxy]pentyl 3-[1-[(3,4-dimethoxyphenyl)methyl]-6,7-dimethoxy-3,4-dihydro-1h-isoquinolin-2-yl]propanoate;oxalic acid, Pentamethylene bis(1-(3,4-dimethoxybenzyl)-3,4-dihydro-6,7-dimethoxy-1h-isoquinoline-2-propionate), dioxalate, Einecs 264-741-3
    Molecular Formula
    C55H70N2O20
    Molecular Weight
    1079.1  g/mol
    InChI Key
    NGJVDNJEQWIMBU-UHFFFAOYSA-N
    1 2D Structure

    2D Structure

    2 Identification
    2.1 Computed Descriptors
    2.1.1 IUPAC Name
    5-[3-[1-[(3,4-dimethoxyphenyl)methyl]-6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl]propanoyloxy]pentyl 3-[1-[(3,4-dimethoxyphenyl)methyl]-6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl]propanoate;oxalic acid
    2.1.2 InChI
    InChI=1S/C51H66N2O12.2C2H2O4/c1-56-42-14-12-34(28-44(42)58-3)26-40-38-32-48(62-7)46(60-5)30-36(38)16-20-52(40)22-18-50(54)64-24-10-9-11-25-65-51(55)19-23-53-21-17-37-31-47(61-6)49(63-8)33-39(37)41(53)27-35-13-15-43(57-2)45(29-35)59-4;2*3-1(4)2(5)6/h12-15,28-33,40-41H,9-11,16-27H2,1-8H3;2*(H,3,4)(H,5,6)
    2.1.3 InChI Key
    NGJVDNJEQWIMBU-UHFFFAOYSA-N
    2.1.4 Canonical SMILES
    COC1=C(C=C(C=C1)CC2C3=CC(=C(C=C3CCN2CCC(=O)OCCCCCOC(=O)CCN4CCC5=CC(=C(C=C5C4CC6=CC(=C(C=C6)OC)OC)OC)OC)OC)OC)OC.C(=O)(C(=O)O)O.C(=O)(C(=O)O)O
    2.2 Synonyms
    2.2.1 Depositor-Supplied Synonyms

    1. 64228-78-0

    2. Atracurium Dioxalate

    3. Cisatracurium Oxalate

    4. 5-[3-[1-[(3,4-dimethoxyphenyl)methyl]-6,7-dimethoxy-3,4-dihydro-1h-isoquinolin-2-yl]propanoyloxy]pentyl 3-[1-[(3,4-dimethoxyphenyl)methyl]-6,7-dimethoxy-3,4-dihydro-1h-isoquinolin-2-yl]propanoate;oxalic Acid

    5. Pentamethylene Bis(1-(3,4-dimethoxybenzyl)-3,4-dihydro-6,7-dimethoxy-1h-isoquinoline-2-propionate), Dioxalate

    6. Einecs 264-741-3

    7. Atracuriumdioxalate

    8. Dtxsid30867062

    9. Bcp22907

    10. Mfcd11618009

    11. Akos015951366

    12. Ac-24188

    13. As-75189

    14. Pentamethylene Bis[1-(3,4-dimethoxybenzyl)-3,4-dihydro-6,7-dimethoxy-1h-isoquinoline-2-propionate] Dioxalate

    15. Db-050237

    16. Ft-0655115

    17. Ft-0694090

    18. B0371-336184

    19. 5-[(3-{1-[(3,4-dimethoxyphenyl)methyl]-6,7-dimethoxy-1,2,3,4-tetrahydroisoquinolin-2-yl}propanoyl)oxy]pentyl 3-{1-[(3,4-dimethoxyphenyl)methyl]-6,7-dimethoxy-1,2,3,4-tetrahydroisoquinolin-2-yl}propanoate; Bis(oxalic Acid)

    20. Cis-atracurium Oxalate Pound>>atracurium Besylate Ep Impurity B;(r,r)-n,n Inverted Exclamation Mark -didemethyl Atracurium Oxalate;atracurium Dioxalate

    21. Pentamethylene Bis[1-(3,4-dimethoxybenzyl)-3,4-dihydro-6,7-dimethoxy-1h-isoquinoline-2-propionate], Dioxalate;pentamethylene Bis[1-(3,4-dimethoxybenzyl)-3,4-dihydro-6,7-dimethoxy-1h-isoquinoline-2-propionate] Dioxalate

    2.3 Create Date
    2006-04-29
    3 Chemical and Physical Properties
    Molecular Weight 1079.1 g/mol
    Molecular Formula C55H70N2O20
    Hydrogen Bond Donor Count4
    Hydrogen Bond Acceptor Count22
    Rotatable Bond Count28
    Exact Mass1078.45219263 g/mol
    Monoisotopic Mass1078.45219263 g/mol
    Topological Polar Surface Area282 Ų
    Heavy Atom Count77
    Formal Charge0
    Complexity1370
    Isotope Atom Count0
    Defined Atom Stereocenter Count0
    Undefined Atom Stereocenter Count2
    Defined Bond Stereocenter Count0
    Undefined Bond Stereocenter Count0
    Covalently Bonded Unit Count3