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    Loperamide/simeticone

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    2D Structure
    Also known as:
    Molecular Formula
    C35H52Cl2N2O6Si3
    Molecular Weight
    752.0  g/mol
    InChI Key
    RBAIODSXIDHVCD-UHFFFAOYSA-N
    1 2D Structure

    2D Structure

    2 Identification
    2.1 Computed Descriptors
    2.1.1 IUPAC Name
    4-[4-(4-chlorophenyl)-4-hydroxypiperidin-1-yl]-N,N-dimethyl-2,2-diphenylbutanamide;dioxosilane;methoxy-dimethyl-trimethylsilyloxysilane;hydrochloride
    2.1.2 InChI
    InChI=1S/C29H33ClN2O2.C6H18O2Si2.ClH.O2Si/c1-31(2)27(33)29(24-9-5-3-6-10-24,25-11-7-4-8-12-25)19-22-32-20-17-28(34,18-21-32)23-13-15-26(30)16-14-23;1-7-10(5,6)8-9(2,3)4;;1-3-2/h3-16,34H,17-22H2,1-2H3;1-6H3;1H;
    2.1.3 InChI Key
    RBAIODSXIDHVCD-UHFFFAOYSA-N
    2.1.4 Canonical SMILES
    CN(C)C(=O)C(CCN1CCC(CC1)(C2=CC=C(C=C2)Cl)O)(C3=CC=CC=C3)C4=CC=CC=C4.CO[Si](C)(C)O[Si](C)(C)C.O=[Si]=O.Cl
    2.2 Create Date
    2015-08-08
    3 Chemical and Physical Properties
    Molecular Weight 752.0 g/mol
    Molecular Formula C35H52Cl2N2O6Si3
    Hydrogen Bond Donor Count2
    Hydrogen Bond Acceptor Count7
    Rotatable Bond Count10
    Exact Mass750.2510224 g/mol
    Monoisotopic Mass750.2510224 g/mol
    Topological Polar Surface Area96.4 Ų
    Heavy Atom Count48
    Formal Charge0
    Complexity748
    Isotope Atom Count0
    Defined Atom Stereocenter Count0
    Undefined Atom Stereocenter Count0
    Defined Bond Stereocenter Count0
    Undefined Bond Stereocenter Count0
    Covalently Bonded Unit Count4