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  • AIDS152688,AIDS-152688,NSC697571,2-(11-(Azacyclotridec-1-en-2-ylamino)
  • 发布时间：2004-10-25 来源：本站整理
  • [Synonyms]
    AIDS152688
    AIDS-152688
    NSC697571
    2-(11-(Azacyclotridec-1-en-2-ylamino)undecyl)-5,5-dimethyl-4,5-dihydro-1,3-thiazole-4-carboxylic acid

    [Structure]

    [ Properties Computed from Structure]
    Molecular Weight507.81502 [g/mol]
    Molecular FormulaC29H53N3O2S
    XLogP7.7
    H-Bond Donor2
    H-Bond Acceptor5
    Rotatable Bond Count14
    Tautomer Count2
    Exact Mass507.385849
    MonoIsotopic Mass507.385849
    Topological Polar Surface Area74.1
    Heavy Atom Count35
    Formal Charge0
    Complexity648
    Isotope Atom Count0
    Defined Atom StereoCenter Count0
    Undefined Atom StereoCenter Count1
    Defined Bond StereoCenter Count0
    Undefined Bond StereoCenter Count0
    Covalently-Bonded Unit Count1

    [ Descriptors Computed from Structure]
    IUPAC Name: 2-[11-(1-azacyclotridecen-2-ylamino)undecyl]-5,5-dimethyl-4H-1,
    3-thiazole-4-carboxylic acid
    Canonical SMILES: CC1(C(N=C(S1)CCCCCCCCCCCNC2=NCCCCCCCCCCC2)C(=O)O)C
    InChI: InChI=1/C29H53N3O2S/c1-29(2)27(28(33)34)32-26(35-29)22-18-14-10-6-4-8-
    12-16-20-24-31-25-21-17-13-9-5-3-7-11-15-19-23-30-25/h27H,3-24H2,1-2H3,
    (H,30,31)(H,33,34)/f/h31,33H/b30-25+

    ChemDrug版权识别码:525400807740505
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