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  • BB 20,LS-23663,Barbituric acid, 5-allyl-1-benzyl-3-(2-(diethylamino)et
  • 发布时间：2004-10-25 来源：本站整理
  • [Synonyms]
    BB 20
    LS-23663
    Barbituric acid, 5-allyl-1-benzyl-3-(2-(diethylamino)ethyl)-5-isopropyl-, hydrochloride
    BARBITURIC ACID, 5-ALLYL-1-BENZYL-3-(2-(DIETHYLAMINO)ETHYL)-5-ISOPROPYL-, HYDROC
    78109-64-5

    [Structure]
    BB 20,LS-23663,Barbituric acid, 5-allyl-1-benzyl-3-(2-(diethylamino)et

    [ Properties Computed from Structure]
    Molecular Weight435.98736 [g/mol]
    Molecular FormulaC23H34ClN3O3
    H-Bond Donor1
    H-Bond Acceptor4
    Rotatable Bond Count10
    Exact Mass435.22887
    MonoIsotopic Mass435.22887
    Topological Polar Surface Area62.1
    Heavy Atom Count30
    Formal Charge0
    Complexity609
    Isotope Atom Count0
    Defined Atom StereoCenter Count0
    Undefined Atom StereoCenter Count1
    Defined Bond StereoCenter Count0
    Undefined Bond StereoCenter Count0
    Covalently-Bonded Unit Count2

    [ Descriptors Computed from Structure]
    IUPAC Name: 2-(3-benzyl-2,4,6-trioxo-5-propan-2-yl-5-prop-2-enyl-1,
    3-diazinan-1-yl)ethyl-diethylazanium chloride
    Canonical SMILES: CC[NH+](CC)CCN1C(=O)C(C(=O)N(C1=O)CC2=CC=CC=C2)(CC=C)C(C)C.[Cl-]
    InChI: InChI=1/C23H33N3O3.ClH/c1-6-14-23(18(4)5)20(27)25(16-15-24(7-2)8-3)22
    (29)26(21(23)28)17-19-12-10-9-11-13-19;/h6,9-13,18H,1,7-8,14-17H2,
    2-5H3;1H/fC23H34N3O3.Cl/h24H;1h/q+1;-1

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