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    Ibogaine Hydrochloride

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    2D Structure
    Also known as: Ibogaine, monohydrochloride, Ibogaine hcl, Ibogaine (hcl), Dl-ibogamine hydrochloride, 5934-55-4, Ibogamine, 12-methoxy-, monohydrochloride
    Molecular Formula
    C20H27ClN2O
    Molecular Weight
    346.9  g/mol
    InChI Key
    IKJFDJLQPHDRTD-ISYVNWANSA-N
    FDA UNII
    MRI8GKD98X
    1 2D Structure

    2D Structure

    2 Identification
    2.1 Computed Descriptors
    2.1.1 IUPAC Name
    (1R,15R,17S,18S)-17-ethyl-7-methoxy-3,13-diazapentacyclo[13.3.1.02,10.04,9.013,18]nonadeca-2(10),4(9),5,7-tetraene;hydrochloride
    2.1.2 InChI
    InChI=1S/C20H26N2O.ClH/c1-3-13-8-12-9-17-19-15(6-7-22(11-12)20(13)17)16-10-14(23-2)4-5-18(16)21-19;/h4-5,10,12-13,17,20-21H,3,6-9,11H2,1-2H3;1H/t12-,13+,17+,20+;/m1./s1
    2.1.3 InChI Key
    IKJFDJLQPHDRTD-ISYVNWANSA-N
    2.1.4 Canonical SMILES
    CCC1CC2CC3C1N(C2)CCC4=C3NC5=C4C=C(C=C5)OC.Cl
    2.1.5 Isomeric SMILES
    CC[C@H]1C[C@@H]2C[C@@H]3[C@H]1N(C2)CCC4=C3NC5=C4C=C(C=C5)OC.Cl
    2.2 Other Identifiers
    2.2.1 UNII
    MRI8GKD98X
    2.3 Synonyms
    2.3.1 Depositor-Supplied Synonyms

    1. Ibogaine, Monohydrochloride

    2. Ibogaine Hcl

    3. Ibogaine (hcl)

    4. Dl-ibogamine Hydrochloride

    5. 5934-55-4

    6. Ibogamine, 12-methoxy-, Monohydrochloride

    7. Mri8gkd98x

    8. Nsc-29847

    9. 12-methoxyibogamine Monohydrochloride

    10. (1r,15r,17s,18s)-17-ethyl-7-methoxy-3,13-diazapentacyclo[13.3.1.02,10.04,9.013,18]nonadeca-2(10),4(9),5,7-tetraene;hydrochloride

    11. 36415-61-9

    12. Ibogaine Hydrochloride (van)

    13. Einecs 227-687-1

    14. Unii-mri8gkd98x

    15. Nsc 29847

    16. (2r,4s,4as,12br)-4-ethyl-2,5-methano-9-methoxy-2,3,4,4a,6,7,12,12b-octahydro-1h-indolo[3,2-d][1]benzazepine Monohydrochloride

    17. Ncgc00247731-01

    18. Ibogamine, Monohydrochloride

    19. Bogaine Hydrochloride

    20. Dsstox_cid_28803

    21. Dsstox_rid_83072

    22. Dsstox_gsid_48877

    23. Ibogaine, Hydrochloride

    24. Schembl431979

    25. Chembl2360520

    26. Dtxsid7048877

    27. Ibogaine Monohydrochloride

    28. Ibogaine Hydrochloride [mi]

    29. Nsc29847

    30. Tox21_112897

    31. Ibogaine Hydrochloride [vandf]

    32. Ibogaine Hydrochloride [who-dd]

    33. Cas-36415-61-9

    34. Ibogamine, 12-methoxy-, Hydrochloride (1:1)

    35. Q27284192

    36. Wln: T E6 C5 B766/ns A 2bo S Dm Nn&&tttj Ho1 P2 &gh

    2.4 Create Date
    2005-08-09
    3 Chemical and Physical Properties
    Molecular Weight 346.9 g/mol
    Molecular Formula C20H27ClN2O
    Hydrogen Bond Donor Count2
    Hydrogen Bond Acceptor Count2
    Rotatable Bond Count2
    Exact Mass346.1811912 g/mol
    Monoisotopic Mass346.1811912 g/mol
    Topological Polar Surface Area28.3 Ų
    Heavy Atom Count24
    Formal Charge0
    Complexity455
    Isotope Atom Count0
    Defined Atom Stereocenter Count4
    Undefined Atom Stereocenter Count0
    Defined Bond Stereocenter Count0
    Undefined Bond Stereocenter Count0
    Covalently Bonded Unit Count2