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    CAS 53282-28-3

    BUILDING BLOCK

    PharmaCompass
    Xls

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    2D Structure
    Also known as: 53282-28-3, ((2e,4e)-3-methyl-5-(2,6,6-trimethylcyclohex-1-en-1-yl)penta-2,4-dien-1-yl)triphenylphosphonium chloride, [(2e,4e)-3-methyl-5-(2,6,6-trimethylcyclohexen-1-yl)penta-2,4-dienyl]-triphenylphosphanium;chloride, (e,e)-(3-methyl-5-(2,6,6-trimethyl-1-cyclohexen-1-yl)penta-2,4-dienyl)triphenylphosphonium chloride, Phosphonium,[(2e,4e)-3-methyl-5-(2,6,6-trimethyl-1-cyclohexen-1-yl)-2,4-pentadienyl]triphenyl-, chloride, Einecs 258-461-0
    Molecular Formula
    C33H38ClP
    Molecular Weight
    501.1  g/mol
    InChI Key
    CWNBBYCRJLETKC-IUKQBHTCSA-M
    1 2D Structure

    2D Structure

    2 Identification
    2.1 Computed Descriptors
    2.1.1 IUPAC Name
    [(2E,4E)-3-methyl-5-(2,6,6-trimethylcyclohexen-1-yl)penta-2,4-dienyl]-triphenylphosphanium;chloride
    2.1.2 InChI
    InChI=1S/C33H38P.ClH/c1-27(22-23-32-28(2)15-14-25-33(32,3)4)24-26-34(29-16-8-5-9-17-29,30-18-10-6-11-19-30)31-20-12-7-13-21-31;/h5-13,16-24H,14-15,25-26H2,1-4H3;1H/q+1;/p-1/b23-22+,27-24+;
    2.1.3 InChI Key
    CWNBBYCRJLETKC-IUKQBHTCSA-M
    2.1.4 Canonical SMILES
    CC1=C(C(CCC1)(C)C)C=CC(=CC[P+](C2=CC=CC=C2)(C3=CC=CC=C3)C4=CC=CC=C4)C.[Cl-]
    2.1.5 Isomeric SMILES
    CC1=C(C(CCC1)(C)C)/C=C/C(=C/C[P+](C2=CC=CC=C2)(C3=CC=CC=C3)C4=CC=CC=C4)/C.[Cl-]
    2.2 Synonyms
    2.2.1 Depositor-Supplied Synonyms

    1. 53282-28-3

    2. ((2e,4e)-3-methyl-5-(2,6,6-trimethylcyclohex-1-en-1-yl)penta-2,4-dien-1-yl)triphenylphosphonium Chloride

    3. [(2e,4e)-3-methyl-5-(2,6,6-trimethylcyclohexen-1-yl)penta-2,4-dienyl]-triphenylphosphanium;chloride

    4. (e,e)-(3-methyl-5-(2,6,6-trimethyl-1-cyclohexen-1-yl)penta-2,4-dienyl)triphenylphosphonium Chloride

    5. Phosphonium,[(2e,4e)-3-methyl-5-(2,6,6-trimethyl-1-cyclohexen-1-yl)-2,4-pentadienyl]triphenyl-, Chloride

    6. Einecs 258-461-0

    7. Schembl7854345

    8. ((2e,4e)-3-methyl-5-(2,6,6-trimethylcyclohex-1-en-1-yl)penta-2,4-dien-1-yl)triphenylphosphoniumchloride

    9. [(2e,4e)-3-methyl-5-(2,6,6-trimethyl-1-cyclohexen-1-yl)-2,4-pentadienyl] (triphenyl)phosphonium Chloride

    2.3 Create Date
    2005-08-08
    3 Chemical and Physical Properties
    Molecular Weight 501.1 g/mol
    Molecular Formula C33H38ClP
    Hydrogen Bond Donor Count0
    Hydrogen Bond Acceptor Count1
    Rotatable Bond Count7
    Exact Mass500.2399659 g/mol
    Monoisotopic Mass500.2399659 g/mol
    Topological Polar Surface Area0 Ų
    Heavy Atom Count35
    Formal Charge0
    Complexity687
    Isotope Atom Count0
    Defined Atom Stereocenter Count0
    Undefined Atom Stereocenter Count0
    Defined Bond Stereocenter Count2
    Undefined Bond Stereocenter Count0
    Covalently Bonded Unit Count2