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    Comelian

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    2D Structure
    Also known as: Dilazep hydrochloride, Cormelian, Dilazep hcl, Asta c 4898, Labitan, Lv48lw10eo
    Molecular Formula
    C31H46Cl2N2O10
    Molecular Weight
    677.6  g/mol
    InChI Key
    VILIWRRWAWKXRW-UHFFFAOYSA-N
    Coronary vasodilator with some antiarrhythmic activity.
    1 2D Structure

    2D Structure

    2 Identification
    2.1 Computed Descriptors
    2.1.1 IUPAC Name
    3-[4-[3-(3,4,5-trimethoxybenzoyl)oxypropyl]-1,4-diazepane-1,4-diium-1-yl]propyl 3,4,5-trimethoxybenzoate;dichloride
    2.1.2 InChI
    InChI=1S/C31H44N2O10.2ClH/c1-36-24-18-22(19-25(37-2)28(24)40-5)30(34)42-16-8-12-32-10-7-11-33(15-14-32)13-9-17-43-31(35)23-20-26(38-3)29(41-6)27(21-23)39-4;;/h18-21H,7-17H2,1-6H3;2*1H
    2.1.3 InChI Key
    VILIWRRWAWKXRW-UHFFFAOYSA-N
    2.1.4 Canonical SMILES
    COC1=CC(=CC(=C1OC)OC)C(=O)OCCC[NH+]2CCC[NH+](CC2)CCCOC(=O)C3=CC(=C(C(=C3)OC)OC)OC.[Cl-].[Cl-]
    2.2 Synonyms
    2.2.1 MeSH Synonyms

    1. Asta C 4898

    2. Biopropazepan Trimethoxybenzoate

    3. C 4898, Asta

    4. Cormelian

    5. Dilazep

    6. Trimethoxybenzoate, Biopropazepan

    2.2.2 Depositor-Supplied Synonyms

    1. Dilazep Hydrochloride

    2. Cormelian

    3. Dilazep Hcl

    4. Asta C 4898

    5. Labitan

    6. Lv48lw10eo

    7. 20153-98-4

    8. Asta C

    9. (tetrahydro-1h-1,4-diazepine-1,4(5h)-diyl)di(propane-1,3-diyl) Bis(3,4,5-trimethoxybenzoate) Dihydrochloride

    10. Ccris 3782

    11. Einecs 243-548-8

    12. K-285

    13. Unii-lv48lw10eo

    14. Dilazep Dihydrochloride [jan]

    15. As 05

    16. Dtxsid201017379

    17. Hms3261i19

    18. Tox21_500369

    19. N,n'-bis(3-(3,4,5-trimethoxybenzoyloxy)propyl)homopiperazine Dihydrochloride

    20. Ccg-221673

    21. Lp00369

    22. Nsc 760096

    23. 1,4-bis(3-(3,4,5-trimethoxybenzoyloxy)-propyl)perhydro-1,4-diazepine Dihydrochloride

    24. N,n'-(bis-omega-hydroxypropyl)homopiperazine 3,4,5-trimethoxybenzoate Dihydrochloride

    25. Tetrahydro-1h-1,4-diazepine-1,4(5h)-dipropanol Bis(3,4,5-trimethoxybenzoate) Dihydrochloride

    26. Ncgc00093803-01

    27. Ncgc00261054-01

    28. Benzoic Acid, 3,4,5-trimethoxy-, Diester With Tetrahydro-1h-1,4-diazepine-1,4(5h)dipropanol, Dihydrochloride

    29. Eu-0100369

    30. D 5294

    2.3 Create Date
    2005-06-24
    3 Chemical and Physical Properties
    Molecular Weight 677.6 g/mol
    Molecular Formula C31H46Cl2N2O10
    Hydrogen Bond Donor Count2
    Hydrogen Bond Acceptor Count12
    Rotatable Bond Count18
    Exact Mass676.2529511 g/mol
    Monoisotopic Mass676.2529511 g/mol
    Topological Polar Surface Area117 Ų
    Heavy Atom Count45
    Formal Charge0
    Complexity727
    Isotope Atom Count0
    Defined Atom Stereocenter Count0
    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

    Vasodilator Agents

    Drugs used to cause dilation of the blood vessels. (See all compounds classified as Vasodilator Agents.)