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    31139-87-4

    ACTIVE PHARMA INGREDIENTS

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    2D Structure
    Also known as: 31139-87-4, Asverin h, 3-(dithiophen-2-ylmethylidene)-1-methylpiperidine;2-(4-hydroxybenzoyl)benzoic acid, Antupex(tipepidine hibenzate), Asverin (tn), Antupex
    Molecular Formula
    C29H27NO4S2
    Molecular Weight
    517.7  g/mol
    InChI Key
    KEEAAKGKVVTPOM-UHFFFAOYSA-N
    FDA UNII
    78578GFU8W
    1 2D Structure

    2D Structure

    2 Identification
    2.1 Computed Descriptors
    2.1.1 IUPAC Name
    3-(dithiophen-2-ylmethylidene)-1-methylpiperidine;2-(4-hydroxybenzoyl)benzoic acid
    2.1.2 InChI
    InChI=1S/C15H17NS2.C14H10O4/c1-16-8-2-5-12(11-16)15(13-6-3-9-17-13)14-7-4-10-18-14;15-10-7-5-9(6-8-10)13(16)11-3-1-2-4-12(11)14(17)18/h3-4,6-7,9-10H,2,5,8,11H2,1H3;1-8,15H,(H,17,18)
    2.1.3 InChI Key
    KEEAAKGKVVTPOM-UHFFFAOYSA-N
    2.1.4 Canonical SMILES
    CN1CCCC(=C(C2=CC=CS2)C3=CC=CS3)C1.C1=CC=C(C(=C1)C(=O)C2=CC=C(C=C2)O)C(=O)O
    2.2 Other Identifiers
    2.2.1 UNII
    78578GFU8W
    2.3 Synonyms
    2.3.1 MeSH Synonyms

    1. Tipepidine

    2. Tipepidine Citrate (1:1)

    3. Tipepidine Ibenzato

    2.3.2 Depositor-Supplied Synonyms

    1. 31139-87-4

    2. Asverin H

    3. 3-(dithiophen-2-ylmethylidene)-1-methylpiperidine;2-(4-hydroxybenzoyl)benzoic Acid

    4. Antupex(tipepidine Hibenzate)

    5. Asverin (tn)

    6. Antupex

    7. Sotal

    8. Tipepidine Hibenzate (jp17)

    9. Chebi:32231

    10. Dtxsid00185068

    11. Tipepidine Hibenzate [mi]

    12. Bcp10380

    13. Tipepidine Hibenzate [mart.]

    14. Tipepidine Hibenzate [who-dd]

    15. Akos015888134

    16. Ft-0638953

    17. D01495

    18. A820737

    19. Q27266638

    20. 3-(dithiophen-2-ylmethylene)-1-methylpiperidine 2-(4-hydroxybenzoyl)benzoate

    21. 3-(dithiophen-2-ylmethylidene)-1-methylpiperidine,2-(4-hydroxybenzoyl)benzoic Acid

    22. 3-[bis(2-thienyl)methylene]-1-methyl-piperidine; 2-(4-hydroxybenzoyl)benzoic Acid

    23. Piperidine, 3-(di-2-thienylmethylene)-1-methyl-, 2-(4-hydroxybenzoyl)benzoate

    24. 3-(di(thiophen-2-yl)methylidene)-1-methylpiperidin-1-ium 2-(4-hydroxybenzoyl)benzoate (1:1)

    2.4 Create Date
    2006-10-25
    3 Chemical and Physical Properties
    Molecular Weight 517.7 g/mol
    Molecular Formula C29H27NO4S2
    Hydrogen Bond Donor Count2
    Hydrogen Bond Acceptor Count7
    Rotatable Bond Count5
    Exact Mass517.13815069 g/mol
    Monoisotopic Mass517.13815069 g/mol
    Topological Polar Surface Area134 Ų
    Heavy Atom Count36
    Formal Charge0
    Complexity626
    Isotope Atom Count0
    Defined Atom Stereocenter Count0
    Undefined Atom Stereocenter Count0
    Defined Bond Stereocenter Count0
    Undefined Bond Stereocenter Count0
    Covalently Bonded Unit Count2