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    Caramiphen Ethanedisulfonate

    ACTIVE PHARMA INGREDIENTS

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    2D Structure
    Also known as: Caramiphen ethanedisulfonate, 125-86-0, Caramiphen hydrogen edisilate, Caramiphen (edisylate), 09tqu5pg95, 2-(diethylamino)ethyl 1-phenylcyclopentane-1-carboxylate;ethane-1,2-disulfonic acid
    Molecular Formula
    C38H60N2O10S2
    Molecular Weight
    769.0  g/mol
    InChI Key
    BANIDACEBXZGNK-UHFFFAOYSA-N
    FDA UNII
    09TQU5PG95
    1 2D Structure

    2D Structure

    2 Identification
    2.1 Computed Descriptors
    2.1.1 IUPAC Name
    2-(diethylamino)ethyl 1-phenylcyclopentane-1-carboxylate;ethane-1,2-disulfonic acid
    2.1.2 InChI
    InChI=1S/2C18H27NO2.C2H6O6S2/c2*1-3-19(4-2)14-15-21-17(20)18(12-8-9-13-18)16-10-6-5-7-11-16;3-9(4,5)1-2-10(6,7)8/h2*5-7,10-11H,3-4,8-9,12-15H2,1-2H3;1-2H2,(H,3,4,5)(H,6,7,8)
    2.1.3 InChI Key
    BANIDACEBXZGNK-UHFFFAOYSA-N
    2.1.4 Canonical SMILES
    CCN(CC)CCOC(=O)C1(CCCC1)C2=CC=CC=C2.CCN(CC)CCOC(=O)C1(CCCC1)C2=CC=CC=C2.C(CS(=O)(=O)O)S(=O)(=O)O
    2.2 Other Identifiers
    2.2.1 UNII
    09TQU5PG95
    2.3 Synonyms
    2.3.1 Depositor-Supplied Synonyms

    1. Caramiphen Ethanedisulfonate

    2. 125-86-0

    3. Caramiphen Hydrogen Edisilate

    4. Caramiphen (edisylate)

    5. 09tqu5pg95

    6. 2-(diethylamino)ethyl 1-phenylcyclopentane-1-carboxylate;ethane-1,2-disulfonic Acid

    7. Dsstox_cid_27811

    8. Dsstox_rid_82578

    9. Dsstox_gsid_47835

    10. Alcopon

    11. Taoryl

    12. Toryn

    13. Caramiphen Edisilat

    14. Cas-125-86-0

    15. Parpanit Ethane Disulfonate

    16. Caramiphen Ethane Disulfonate

    17. Unii-09tqu5pg95

    18. Skf No. 769-j(sub 2)

    19. Skf 769-j2

    20. Caramiphen Edisilate

    21. Einecs 204-759-0

    22. Schembl1375563

    23. Chembl2355683

    24. Dtxsid9047835

    25. Caramiphen Edisylate [vandf]

    26. Tox21_112430

    27. Caramiphen Edisilate [mart.]

    28. Diethylaminoethyl 1-phenylcyclopentane-1-carboxylate Ethanedisulfonate

    29. Caramiphen Edisilate [who-dd]

    30. Bis(1-(2-diethylaminoethoxycarbonyl)-1-phenylcyclopentane)ethanedisulfonate

    31. Bis(1-(carbo-beta-diethylaminoethoxy)-1-phenylcyclopentane)ethanedisulfonate

    32. Tox21_112430_1

    33. 1-phenylcyclopentanecarboxylic Acid 2-diethylaminoethyl Ester, 1,2-ethanedisulfonate

    34. Caramiphen Edisylate [green Book]

    35. Caramiphen Ethanedisulfonate [mi]

    36. Ncgc00167426-03

    37. Cyclopentanecarboxylic Acid, 1-phenyl-, 2-(diethylamino)ethyl Ester, 1,2-ethanedisulfonate (2:1)

    38. Q27236504

    39. Cyclopentanecarboxylic Acid, 1-phenyl-, 2-(diethylamino)ethyl Ester, 1,2-ethanedisulphonate (2:1)

    40. Cyclopentanecarboxylic Acid, 1-phenyl-, 2-(diethylamino)ethyl Ester, Compd. With 1,2-ethanedisulfonic Acid (2:1)

    2.4 Create Date
    2005-03-27
    3 Chemical and Physical Properties
    Molecular Weight 769.0 g/mol
    Molecular Formula C38H60N2O10S2
    Hydrogen Bond Donor Count2
    Hydrogen Bond Acceptor Count12
    Rotatable Bond Count19
    Exact Mass768.36893846 g/mol
    Monoisotopic Mass768.36893846 g/mol
    Topological Polar Surface Area185 Ų
    Heavy Atom Count52
    Formal Charge0
    Complexity552
    Isotope Atom Count0
    Defined Atom Stereocenter Count0
    Undefined Atom Stereocenter Count0
    Defined Bond Stereocenter Count0
    Undefined Bond Stereocenter Count0
    Covalently Bonded Unit Count3