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    Polyquaternium 1

    ACTIVE PHARMA INGREDIENTS

    MARKET PLACE

    PATENTS & EXCLUSIVITIES

    PharmaCompass
    $ API Ref.Price (USD/KG) : 15Xls

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    2D Structure
    Also known as: 75345-27-6, Chebi:32025, Polidronium chloride (jan/inn), As-83276, D01912, A937800
    Molecular Formula
    C22H48Cl3N3O6
    Molecular Weight
    557.0  g/mol
    InChI Key
    OTIWYSKRSMXGNK-VHJGTCNUSA-K
    1 2D Structure

    2D Structure

    2 Identification
    2.1 Computed Descriptors
    2.1.1 IUPAC Name
    dimethyl-bis[(E)-4-[tris(2-hydroxyethyl)azaniumyl]but-2-enyl]azanium;trichloride
    2.1.2 InChI
    InChI=1S/C22H48N3O6.3ClH/c1-23(2,7-3-5-9-24(11-17-26,12-18-27)13-19-28)8-4-6-10-25(14-20-29,15-21-30)16-22-31;;;/h3-6,26-31H,7-22H2,1-2H3;3*1H/q+3;;;/p-3/b5-3+,6-4+;;;
    2.1.3 InChI Key
    OTIWYSKRSMXGNK-VHJGTCNUSA-K
    2.1.4 Canonical SMILES
    C[N+](C)(CC=CC[N+](CCO)(CCO)CCO)CC=CC[N+](CCO)(CCO)CCO.[Cl-].[Cl-].[Cl-]
    2.1.5 Isomeric SMILES
    C[N+](C/C=C/C[N+](CCO)(CCO)CCO)(C/C=C/C[N+](CCO)(CCO)CCO)C.[Cl-].[Cl-].[Cl-]
    2.2 Synonyms
    2.2.1 MeSH Synonyms

    1. Polyquad

    2. Polyquaternium 1

    3. Polyquaternium-1

    2.2.2 Depositor-Supplied Synonyms

    1. 75345-27-6

    2. Chebi:32025

    3. Polidronium Chloride (jan/inn)

    4. As-83276

    5. D01912

    6. A937800

    7. Q1493560

    8. Dimethyl-bis[(e)-4-[tris(2-hydroxyethyl)azaniumyl]but-2-enyl]azanium;trichloride

    2.3 Create Date
    2005-10-11
    3 Chemical and Physical Properties
    Molecular Weight 557.0 g/mol
    Molecular Formula C22H48Cl3N3O6
    Hydrogen Bond Donor Count6
    Hydrogen Bond Acceptor Count9
    Rotatable Bond Count20
    Exact Mass555.260869 g/mol
    Monoisotopic Mass555.260869 g/mol
    Topological Polar Surface Area121 Ų
    Heavy Atom Count34
    Formal Charge0
    Complexity424
    Isotope Atom Count0
    Defined Atom Stereocenter Count0
    Undefined Atom Stereocenter Count0
    Defined Bond Stereocenter Count2
    Undefined Bond Stereocenter Count0
    Covalently Bonded Unit Count4