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    Isometheptene Mucate

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    2D Structure
    Also known as: Octin mucate, 8o120fds6p, N,1,5-trimethyl-4-hexenylamine mucate, Isometheptene, galactarate (2:1) (salt), Isometheptene mucate (usp), Isometheptene mucate [usp]
    Molecular Formula
    C24H48N2O8
    Molecular Weight
    492.6  g/mol
    InChI Key
    WSXKZIDINJKWPM-IBGZLQDMSA-N
    FDA UNII
    8O120FDS6P
    1 2D Structure

    2D Structure

    2 Identification
    2.1 Computed Descriptors
    2.1.1 IUPAC Name
    N,6-dimethylhept-5-en-2-amine;(2S,3R,4S,5R)-2,3,4,5-tetrahydroxyhexanedioic acid
    2.1.2 InChI
    InChI=1S/2C9H19N.C6H10O8/c2*1-8(2)6-5-7-9(3)10-4;7-1(3(9)5(11)12)2(8)4(10)6(13)14/h2*6,9-10H,5,7H2,1-4H3;1-4,7-10H,(H,11,12)(H,13,14)/t;;1-,2+,3+,4-
    2.1.3 InChI Key
    WSXKZIDINJKWPM-IBGZLQDMSA-N
    2.1.4 Canonical SMILES
    CC(CCC=C(C)C)NC.CC(CCC=C(C)C)NC.C(C(C(C(=O)O)O)O)(C(C(=O)O)O)O
    2.1.5 Isomeric SMILES
    CC(CCC=C(C)C)NC.CC(CCC=C(C)C)NC.[C@@H]([C@@H]([C@H](C(=O)O)O)O)([C@@H](C(=O)O)O)O
    2.2 Other Identifiers
    2.2.1 UNII
    8O120FDS6P
    2.3 Synonyms
    2.3.1 Depositor-Supplied Synonyms

    1. Octin Mucate

    2. 8o120fds6p

    3. N,1,5-trimethyl-4-hexenylamine Mucate

    4. Isometheptene, Galactarate (2:1) (salt)

    5. Isometheptene Mucate (usp)

    6. Isometheptene Mucate [usp]

    7. 4-hexenylamine, N,1,5-trimethyl-, Mucate (2:1)

    8. 4-hexenylamine, N,1,5-trimethyl-, Galactarate (2:1)

    9. 4-hexenylamine, N,1,5-trimethyl-, Compd. With Galactaric Acid (2:1)

    10. 6-methylamino-2-methylheptene, Tetrahydroxyadipic Acid (2:1) (salt)

    11. Galactaric Acid, Compd. With N,1,5-trimethyl-4-hexenylamine (1:2)

    12. Galactaric Acid, Compound With N,1,5-trimethylhex-4-en-1-ylamine (1:2)

    13. N,6-dimethylhept-5-en-2-amine;(2s,3r,4s,5r)-2,3,4,5-tetrahydroxyhexanedioic Acid

    14. Isometheptenemucate

    15. Ncgc00017158-02

    16. Isometheptane Mucate

    17. Isometheptene Mucate, Usp

    18. Dsstox_cid_28788

    19. Dsstox_rid_83057

    20. Unii-8o120fds6p

    21. Dsstox_gsid_48862

    22. Schembl94782

    23. Chembl2355839

    24. Dtxsid8048862

    25. Isometheptene Mucate [mi]

    26. Einecs 231-315-3

    27. Isometheptene Mucate [vandf]

    28. Tox21_113355

    29. Isometheptene Mucate [mart.]

    30. Isometheptene Mucate [usp-rs]

    31. Isometheptene Mucate [who-dd]

    32. Cas-7492-31-1

    33. Isometheptene Mucate [usp Monograph]

    34. D07097

    35. Q27270804

    2.4 Create Date
    2007-02-12
    3 Chemical and Physical Properties
    Molecular Weight 492.6 g/mol
    Molecular Formula C24H48N2O8
    Hydrogen Bond Donor Count8
    Hydrogen Bond Acceptor Count10
    Rotatable Bond Count13
    Exact Mass492.34106649 g/mol
    Monoisotopic Mass492.34106649 g/mol
    Topological Polar Surface Area180 Ų
    Heavy Atom Count34
    Formal Charge0
    Complexity303
    Isotope Atom Count0
    Defined Atom Stereocenter Count4
    Undefined Atom Stereocenter Count2
    Defined Bond Stereocenter Count0
    Undefined Bond Stereocenter Count0
    Covalently Bonded Unit Count3