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    Fosnetupitant chloride hydrochloride

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    2D Structure
    Also known as:
    Molecular Formula
    C31H36Cl2F6N4O5P-
    Molecular Weight
    760.5  g/mol
    InChI Key
    LBTQUZNIWCWBNN-UHFFFAOYSA-M
    1 2D Structure

    2D Structure

    2 Identification
    2.1 Computed Descriptors
    2.1.1 IUPAC Name
    [4-[5-[[2-[3,5-bis(trifluoromethyl)phenyl]-2-methylpropanoyl]-methylamino]-4-(2-methylphenyl)pyridin-2-yl]-1-methylpiperazin-1-ium-1-yl]methyl hydrogen phosphate;chloride;hydrochloride
    2.1.2 InChI
    InChI=1S/C31H35F6N4O5P.2ClH/c1-20-8-6-7-9-24(20)25-17-27(40-10-12-41(5,13-11-40)19-46-47(43,44)45)38-18-26(25)39(4)28(42)29(2,3)21-14-22(30(32,33)34)16-23(15-21)31(35,36)37;;/h6-9,14-18H,10-13,19H2,1-5H3,(H-,43,44,45);2*1H/p-1
    2.1.3 InChI Key
    LBTQUZNIWCWBNN-UHFFFAOYSA-M
    2.1.4 Canonical SMILES
    CC1=CC=CC=C1C2=CC(=NC=C2N(C)C(=O)C(C)(C)C3=CC(=CC(=C3)C(F)(F)F)C(F)(F)F)N4CC[N+](CC4)(C)COP(=O)(O)[O-].Cl.[Cl-]
    2.1.5 Isomeric SMILES
    CC1=CC=CC=C1C2=CC(=NC=C2N(C)C(=O)C(C)(C)C3=CC(=CC(=C3)C(F)(F)F)C(F)(F)F)N4CC[N+](CC4)(C)COP(=O)(O)[O-].Cl.[Cl-]
    2.2 Create Date
    2017-05-28
    3 Chemical and Physical Properties
    Molecular Weight 760.5 g/mol
    Molecular Formula C31H36Cl2F6N4O5P-
    Hydrogen Bond Donor Count2
    Hydrogen Bond Acceptor Count14
    Rotatable Bond Count8
    Exact Mass759.1704566 g/mol
    Monoisotopic Mass759.1704566 g/mol
    Topological Polar Surface Area106 A^2
    Heavy Atom Count49
    Formal Charge-1
    Complexity1100
    Isotope Atom Count0
    Defined Atom Stereocenter Count0
    Undefined Atom Stereocenter Count0
    Defined Bond Stereocenter Count0
    Undefined Bond Stereocenter Count0
    Covalently Bonded Unit Count3
    4 Drug and Medication Information
    4.1 Drug Information
    1 of 1  
    Drug NameAKYNZEO
    Active IngredientFOSNETUPITANT CHLORIDE HYDROCHLORIDE; PALONOSETRON HYDROCHLORIDE
    CompanyHELSINN HLTHCARE (Application Number: N210493)