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    CAS 69735-34-8

    PharmaCompass
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    2D Structure
    Also known as: 69735-34-8, Einecs 274-099-6, Kpohppsnwpxynt-untbikodsa-m
    Molecular Formula
    C17H23ClNO-
    Molecular Weight
    292.8  g/mol
    InChI Key
    KPOHPPSNWPXYNT-UNTBIKODSA-M
    1 2D Structure

    2D Structure

    2 Identification
    2.1 Computed Descriptors
    2.1.1 IUPAC Name
    (1R)-1-[(4-methoxyphenyl)methyl]-1,2,3,4,5,6,7,8-octahydroisoquinoline;chloride
    2.1.2 InChI
    InChI=1S/C17H23NO.ClH/c1-19-15-8-6-13(7-9-15)12-17-16-5-3-2-4-14(16)10-11-18-17;/h6-9,17-18H,2-5,10-12H2,1H3;1H/p-1/t17-;/m1./s1
    2.1.3 InChI Key
    KPOHPPSNWPXYNT-UNTBIKODSA-M
    2.1.4 Canonical SMILES
    COC1=CC=C(C=C1)CC2C3=C(CCCC3)CCN2.[Cl-]
    2.1.5 Isomeric SMILES
    COC1=CC=C(C=C1)C[C@@H]2C3=C(CCCC3)CCN2.[Cl-]
    2.2 Synonyms
    2.2.1 Depositor-Supplied Synonyms

    1. 69735-34-8

    2. Einecs 274-099-6

    3. Kpohppsnwpxynt-untbikodsa-m

    2.3 Create Date
    2009-08-20
    3 Chemical and Physical Properties
    Molecular Weight 292.8 g/mol
    Molecular Formula C17H23ClNO-
    Hydrogen Bond Donor Count1
    Hydrogen Bond Acceptor Count3
    Rotatable Bond Count3
    Exact Mass g/mol
    Monoisotopic Mass g/mol
    Topological Polar Surface Area21.3
    Heavy Atom Count20
    Formal Charge-1
    Complexity328
    Isotope Atom Count0
    Defined Atom Stereocenter Count1
    Undefined Atom Stereocenter Count0
    Defined Bond Stereocenter Count0
    Undefined Bond Stereocenter Count0
    Covalently Bonded Unit Count2
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