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    BUILDING BLOCK

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    Chemistry

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    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
    CAS 943969-38-8
    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

    BUILDING BLOCK

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