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    Sofpironium Bromide

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    2D Structure
    Also known as: 1628106-94-4, Sofpironium (bromide), Bbi-4000, Sofpironium bromide [usan], 7b2y1932xu, (3r)-3-((r)-2-cyclopentyl-2-hydroxy-2-phenylacetoxy)-1-(2-ethoxy-2-oxoethyl)-1-methylpyrrolidin-1-ium bromide
    Molecular Formula
    C22H32BrNO5
    Molecular Weight
    470.4  g/mol
    InChI Key
    FIAFMTCUJCWADZ-JOFREBOKSA-M
    FDA UNII
    7B2Y1932XU
    1 2D Structure

    2D Structure

    2 Identification
    2.1 Computed Descriptors
    2.1.1 IUPAC Name
    [(3R)-1-(2-ethoxy-2-oxoethyl)-1-methylpyrrolidin-1-ium-3-yl] (2R)-2-cyclopentyl-2-hydroxy-2-phenylacetate;bromide
    2.1.2 InChI
    InChI=1S/C22H32NO5.BrH/c1-3-27-20(24)16-23(2)14-13-19(15-23)28-21(25)22(26,18-11-7-8-12-18)17-9-5-4-6-10-17;/h4-6,9-10,18-19,26H,3,7-8,11-16H2,1-2H3;1H/q+1;/p-1/t19-,22+,23?;/m1./s1
    2.1.3 InChI Key
    FIAFMTCUJCWADZ-JOFREBOKSA-M
    2.1.4 Canonical SMILES
    CCOC(=O)C[N+]1(CCC(C1)OC(=O)C(C2CCCC2)(C3=CC=CC=C3)O)C.[Br-]
    2.1.5 Isomeric SMILES
    CCOC(=O)C[N+]1(CC[C@H](C1)OC(=O)[C@@](C2CCCC2)(C3=CC=CC=C3)O)C.[Br-]
    2.2 Other Identifiers
    2.2.1 UNII
    7B2Y1932XU
    2.3 Synonyms
    2.3.1 Depositor-Supplied Synonyms

    1. 1628106-94-4

    2. Sofpironium (bromide)

    3. Bbi-4000

    4. Sofpironium Bromide [usan]

    5. 7b2y1932xu

    6. (3r)-3-((r)-2-cyclopentyl-2-hydroxy-2-phenylacetoxy)-1-(2-ethoxy-2-oxoethyl)-1-methylpyrrolidin-1-ium Bromide

    7. Pyrrolidinium, 3-(((2r)-2-cyclopentyl-2-hydroxy-2-phenylacetyl)oxy)-1-(2-ethoxy-2-oxoethyl)-1-methyl-, Bromide (1:1), (3r)-

    8. Starbld0007908

    9. Unii-7b2y1932xu

    10. Chembl3707223

    11. Schembl20995843

    12. Sofpironium Bromide [inn]

    13. Sofpironium Bromide [jan]

    14. Ex-a5238

    15. Sofpironium Bromide [who-dd]

    16. Sofpironium Bromide (jan/usan/inn)

    17. Hy-109013

    18. Cs-0030511

    19. D10989

    20. Q27268000

    21. 1-ambo-(3r)-3-(((r)-(cyclopentyl)hydroxy(phenyl) Acetyl)oxy)-1-(2-ethoxy-2-oxoethyl)-1-methylpyrrolidinium Bromide Anticholinergic

    2.4 Create Date
    2014-12-31
    3 Chemical and Physical Properties
    Molecular Weight 470.4 g/mol
    Molecular Formula C22H32BrNO5
    Hydrogen Bond Donor Count1
    Hydrogen Bond Acceptor Count6
    Rotatable Bond Count9
    Exact Mass469.14639 g/mol
    Monoisotopic Mass469.14639 g/mol
    Topological Polar Surface Area72.8 Ų
    Heavy Atom Count29
    Formal Charge0
    Complexity555
    Isotope Atom Count0
    Defined Atom Stereocenter Count2
    Undefined Atom Stereocenter Count1
    Defined Bond Stereocenter Count0
    Undefined Bond Stereocenter Count0
    Covalently Bonded Unit Count2