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    CAS 943969-38-8

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    CAS 943969-38-8
    Also known as: 943969-38-8, Dtxsid901115497, Alpha1-[[[6-(4-phenylbutoxy)hexyl](phenylmethyl)amino]methyl]-4-(phenylmethoxy)-1,3-benzenedimethanol
    Molecular Formula
    C39H49NO4
    Molecular Weight
    595.8  g/mol
    InChI Key
    PSHAXLAATQLRBM-UHFFFAOYSA-N
    1 2D Structure

    CAS 943969-38-8

    2 Identification
    2.1 Computed Descriptors
    2.1.1 IUPAC Name
    2-[benzyl-[6-(4-phenylbutoxy)hexyl]amino]-1-[3-(hydroxymethyl)-4-phenylmethoxyphenyl]ethanol
    2.1.2 InChI
    InChI=1S/C39H49NO4/c41-31-37-28-36(23-24-39(37)44-32-35-21-10-5-11-22-35)38(42)30-40(29-34-19-8-4-9-20-34)25-13-1-2-14-26-43-27-15-12-18-33-16-6-3-7-17-33/h3-11,16-17,19-24,28,38,41-42H,1-2,12-15,18,25-27,29-32H2
    2.1.3 InChI Key
    PSHAXLAATQLRBM-UHFFFAOYSA-N
    2.1.4 Canonical SMILES
    C1=CC=C(C=C1)CCCCOCCCCCCN(CC2=CC=CC=C2)CC(C3=CC(=C(C=C3)OCC4=CC=CC=C4)CO)O
    2.2 Synonyms
    2.2.1 Depositor-Supplied Synonyms

    1. 943969-38-8

    2. Dtxsid901115497

    3. Alpha1-[[[6-(4-phenylbutoxy)hexyl](phenylmethyl)amino]methyl]-4-(phenylmethoxy)-1,3-benzenedimethanol

    2.3 Create Date
    2017-01-24
    3 Chemical and Physical Properties
    Molecular Weight 595.8 g/mol
    Molecular Formula C39H49NO4
    XLogP37.1
    Hydrogen Bond Donor Count2
    Hydrogen Bond Acceptor Count5
    Rotatable Bond Count21
    Exact Mass595.36615904 g/mol
    Monoisotopic Mass595.36615904 g/mol
    Topological Polar Surface Area62.2 Ų
    Heavy Atom Count44
    Formal Charge0
    Complexity688
    Isotope Atom Count0
    Defined Atom Stereocenter Count0
    Undefined Atom Stereocenter Count1
    Defined Bond Stereocenter Count0
    Undefined Bond Stereocenter Count0
    Covalently Bonded Unit Count1
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