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    Lobeline Sulfate

    ACTIVE PHARMA INGREDIENTS

    PharmaCompass
    Xls

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    2D Structure
    Also known as: 134-64-5, Lobeline sulphate, Lobelin sulphate, 4cj480v2hp, Bantron, Lobeline (sulfate)
    Molecular Formula
    C44H56N2O8S
    Molecular Weight
    773.0  g/mol
    InChI Key
    GRZMOSSVIPFGFF-GNJLJDPWSA-N
    FDA UNII
    4CJ480V2HP
    An alkaloid that has actions similar to NICOTINE on nicotinic cholinergic receptors but is less potent. It has been proposed for a variety of therapeutic uses including in respiratory disorders, peripheral vascular disorders, insomnia, and smoking cessation.
    1 2D Structure

    2D Structure

    2 Identification
    2.1 Computed Descriptors
    2.1.1 IUPAC Name
    2-[(2R,6S)-6-[(2S)-2-hydroxy-2-phenylethyl]-1-methylpiperidin-2-yl]-1-phenylethanone;sulfuric acid
    2.1.2 InChI
    InChI=1S/2C22H27NO2.H2O4S/c2*1-23-19(15-21(24)17-9-4-2-5-10-17)13-8-14-20(23)16-22(25)18-11-6-3-7-12-18;1-5(2,3)4/h2*2-7,9-12,19-21,24H,8,13-16H2,1H3;(H2,1,2,3,4)/t2*19-,20+,21-;/m00./s1
    2.1.3 InChI Key
    GRZMOSSVIPFGFF-GNJLJDPWSA-N
    2.1.4 Canonical SMILES
    CN1C(CCCC1CC(=O)C2=CC=CC=C2)CC(C3=CC=CC=C3)O.CN1C(CCCC1CC(=O)C2=CC=CC=C2)CC(C3=CC=CC=C3)O.OS(=O)(=O)O
    2.1.5 Isomeric SMILES
    CN1[C@@H](CCC[C@@H]1CC(=O)C2=CC=CC=C2)C[C@@H](C3=CC=CC=C3)O.CN1[C@@H](CCC[C@@H]1CC(=O)C2=CC=CC=C2)C[C@@H](C3=CC=CC=C3)O.OS(=O)(=O)O
    2.2 Other Identifiers
    2.2.1 UNII
    4CJ480V2HP
    2.3 Synonyms
    2.3.1 MeSH Synonyms

    1. Lobeline

    2. Smokeless

    3. Sulfate, Lobeline

    2.3.2 Depositor-Supplied Synonyms

    1. 134-64-5

    2. Lobeline Sulphate

    3. Lobelin Sulphate

    4. 4cj480v2hp

    5. Bantron

    6. Lobeline (sulfate)

    7. Lobelin Sulfate

    8. 2-[(2r,6s)-6-[(2s)-2-hydroxy-2-phenylethyl]-1-methylpiperidin-2-yl]-1-phenylethanone;sulfuric Acid

    9. 2-(6-(2-hydroxy-2-phenylethyl)-1-methylpiperidin-2-yl)-1-phenylethanone Sulfate

    10. Einecs 205-151-8

    11. Unii-4cj480v2hp

    12. Smokeless (tn)

    13. Lobeline, Sulfate (2:1) (salt)

    14. Inflatine Sulfate

    15. Inflatine Sulphate

    16. Lobeline Sulfate, Aldrichcpr

    17. Lobeline Sulfate [mi]

    18. Schembl3686934

    19. .alpha.-lobeline Sulfate

    20. .alpha.-lobeline Sulphate

    21. Dtxsid80158452

    22. Lobeline Sulfate [mart.]

    23. Lobeline Sulfate [who-dd]

    24. Hms3886l05

    25. Mfcd00135592

    26. S5844

    27. Akos032428277

    28. Ethanone, 2-(6-(2-hydroxy-2-phenylethyl)-1-methyl-2-piperidinyl)-1-phenyl-, (2theta-(2alpha,6alpha(s)))-, Sulfate (2:1) (salt)

    29. Hy-128420

    30. Cs-0099255

    31. D08138

    32. J-006568

    33. Q27259407

    34. 2-(6-(.beta.-hydroxyphenethyl)-1-methyl-2-piperidyl)acetophenone Sulfate

    35. 2-(6-(.beta.-hydroxyphenethyl)-1-methyl-2-piperidyl)acetophenone Sulphate

    36. 2-((2r,6s)-6-((2s)-2-hydroxy-2-phenylethyl)-1-methyl-2-piperidinyl)-1-phenylethanone Sulfate

    37. 2-((2r,6s)-6-((2s)-2-hydroxy-2-phenylethyl)-1-methyl-2-piperidinyl)-1-phenylethanone Sulphate

    38. 2-((2r,6s)-6-((s)-2-hydroxy-2-phenylethyl)-1-methylpiperidin-2-yl)-1-phenylethanone Hemisulfate

    2.4 Create Date
    2005-07-19
    3 Chemical and Physical Properties
    Molecular Weight 773.0 g/mol
    Molecular Formula C44H56N2O8S
    Hydrogen Bond Donor Count4
    Hydrogen Bond Acceptor Count10
    Rotatable Bond Count12
    Exact Mass772.37573792 g/mol
    Monoisotopic Mass772.37573792 g/mol
    Topological Polar Surface Area164 Ų
    Heavy Atom Count55
    Formal Charge0
    Complexity494
    Isotope Atom Count0
    Defined Atom Stereocenter Count6
    Undefined Atom Stereocenter Count0
    Defined Bond Stereocenter Count0
    Undefined Bond Stereocenter Count0
    Covalently Bonded Unit Count3
    4 Pharmacology and Biochemistry
    4.1 MeSH Pharmacological Classification

    Respiratory System Agents

    Drugs used for their effects on the respiratory system. (See all compounds classified as Respiratory System Agents.)

    Nicotinic Agonists

    Drugs that bind to and activate nicotinic cholinergic receptors (RECEPTORS, NICOTINIC). Nicotinic agonists act at postganglionic nicotinic receptors, at neuroeffector junctions in the peripheral nervous system, and at nicotinic receptors in the central nervous system. Agents that function as neuromuscular depolarizing blocking agents are included here because they activate nicotinic receptors, although they are used clinically to block nicotinic transmission. (See all compounds classified as Nicotinic Agonists.)

    Ganglionic Stimulants

    Agents that mimic neural transmission by stimulation of the nicotinic receptors on postganglionic autonomic neurons. Drugs that indirectly augment ganglionic transmission by increasing the release or slowing the breakdown of acetylcholine or by non-nicotinic effects on postganglionic neurons are not included here nor are the nonspecific cholinergic agonists. (See all compounds classified as Ganglionic Stimulants.)