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    Tianeptine sulfate;Tianeptine-d4

    ACTIVE PHARMA INGREDIENTS

    PharmaCompass
    Xls

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    2D Structure
    Also known as: 1224690-84-9, 4b136gsg9m, 7-((3-chloro-6-methyl-5,5-dioxido-6,11-dihydrodibenzo[c,f][1,2]thiazepin-11-yl)amino)heptanoic acid compound with sulfuric acid (2:1) dihydrate, Tianeptine hemisulfate monohydrate (thm), Heptanoic acid, 7-((3-chloro-6,11-dihydro-6-methyl-5,5-dioxidodibenzo(c,f)(1,2)thiazepin-11-yl)amino)-, sulfate, hydrate (2:1:2), Unii-4b136gsg9m
    Molecular Formula
    C42H56Cl2N4O14S3
    Molecular Weight
    1008.0  g/mol
    InChI Key
    KVVMXNNJBVTOSX-UHFFFAOYSA-N
    FDA UNII
    4B136GSG9M
    1 2D Structure

    2D Structure

    2 Identification
    2.1 Computed Descriptors
    2.1.1 IUPAC Name
    7-[(3-chloro-6-methyl-5,5-dioxo-11H-benzo[c][2,1]benzothiazepin-11-yl)amino]heptanoic acid;sulfuric acid;dihydrate
    2.1.2 InChI
    InChI=1S/2C21H25ClN2O4S.H2O4S.2H2O/c2*1-24-18-9-6-5-8-16(18)21(23-13-7-3-2-4-10-20(25)26)17-12-11-15(22)14-19(17)29(24,27)28;1-5(2,3)4;;/h2*5-6,8-9,11-12,14,21,23H,2-4,7,10,13H2,1H3,(H,25,26);(H2,1,2,3,4);2*1H2
    2.1.3 InChI Key
    KVVMXNNJBVTOSX-UHFFFAOYSA-N
    2.1.4 Canonical SMILES
    CN1C2=CC=CC=C2C(C3=C(S1(=O)=O)C=C(C=C3)Cl)NCCCCCCC(=O)O.CN1C2=CC=CC=C2C(C3=C(S1(=O)=O)C=C(C=C3)Cl)NCCCCCCC(=O)O.O.O.OS(=O)(=O)O
    2.2 Other Identifiers
    2.2.1 UNII
    4B136GSG9M
    2.3 Synonyms
    2.3.1 Depositor-Supplied Synonyms

    1. 1224690-84-9

    2. 4b136gsg9m

    3. 7-((3-chloro-6-methyl-5,5-dioxido-6,11-dihydrodibenzo[c,f][1,2]thiazepin-11-yl)amino)heptanoic Acid Compound With Sulfuric Acid (2:1) Dihydrate

    4. Tianeptine Hemisulfate Monohydrate (thm)

    5. Heptanoic Acid, 7-((3-chloro-6,11-dihydro-6-methyl-5,5-dioxidodibenzo(c,f)(1,2)thiazepin-11-yl)amino)-, Sulfate, Hydrate (2:1:2)

    6. Unii-4b136gsg9m

    7. Tianeptine Sulfate;tianeptine-d4

    8. Bcp30653

    9. Ex-a2725

    10. A902166

    11. Q27259365

    12. 7-[(3-chloro-6,11-dihydro-6-methyl-5,5-dioxidodibenzo[c,f][1,2]thiazepin-11-yl)amino]heptanoic Acid Sulfate Hydrate (2:1:2)

    2.4 Create Date
    2010-05-17
    3 Chemical and Physical Properties
    Molecular Weight 1008.0 g/mol
    Molecular Formula C42H56Cl2N4O14S3
    Hydrogen Bond Donor Count8
    Hydrogen Bond Acceptor Count18
    Rotatable Bond Count16
    Exact Mass1006.2332214 g/mol
    Monoisotopic Mass1006.2332214 g/mol
    Topological Polar Surface Area275 Ų
    Heavy Atom Count65
    Formal Charge0
    Complexity735
    Isotope Atom Count0
    Defined Atom Stereocenter Count0
    Undefined Atom Stereocenter Count2
    Defined Bond Stereocenter Count0
    Undefined Bond Stereocenter Count0
    Covalently Bonded Unit Count5