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    CAS 906718-66-9

    BUILDING BLOCK

    PharmaCompass
    Xls

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    2D Structure
    Also known as: Nsc260594, Mls000756593, Smr000528812, 906718-66-9, Benzamide, 4-[(1-methyl-6-nitro-4(1h)-quinolinylidene)amino]-n-[4-[(1-methyl- 4(1h)-pyridinylidene)amino]phenyl]-, Benzamide, 4-[(1-methyl-6-nitro-4(1h)-quinolinylidene)amino]-n-[4-[(1-methyl-4(1h)-pyridinylidene)amino]phenyl]-
    Molecular Formula
    C29H24N6O3
    Molecular Weight
    504.5  g/mol
    InChI Key
    SDVVSJQTYKFAFR-UHFFFAOYSA-N
    1 2D Structure

    2D Structure

    2 Identification
    2.1 Computed Descriptors
    2.1.1 IUPAC Name
    4-[(1-methyl-6-nitroquinolin-4-ylidene)amino]-N-[4-[(1-methylpyridin-4-ylidene)amino]phenyl]benzamide
    2.1.2 InChI
    InChI=1S/C29H24N6O3/c1-33-16-13-24(14-17-33)30-21-7-9-23(10-8-21)32-29(36)20-3-5-22(6-4-20)31-27-15-18-34(2)28-12-11-25(35(37)38)19-26(27)28/h3-19H,1-2H3,(H,32,36)
    2.1.3 InChI Key
    SDVVSJQTYKFAFR-UHFFFAOYSA-N
    2.1.4 Canonical SMILES
    CN1C=CC(=NC2=CC=C(C=C2)NC(=O)C3=CC=C(C=C3)N=C4C=CN(C5=C4C=C(C=C5)[N+](=O)[O-])C)C=C1
    2.2 Synonyms
    2.2.1 MeSH Synonyms

    1. Nsc-260594

    2.2.2 Depositor-Supplied Synonyms

    1. Nsc260594

    2. Mls000756593

    3. Smr000528812

    4. 906718-66-9

    5. Benzamide, 4-[(1-methyl-6-nitro-4(1h)-quinolinylidene)amino]-n-[4-[(1-methyl- 4(1h)-pyridinylidene)amino]phenyl]-

    6. Benzamide, 4-[(1-methyl-6-nitro-4(1h)-quinolinylidene)amino]-n-[4-[(1-methyl-4(1h)-pyridinylidene)amino]phenyl]-

    7. Benzamide, 4-[(1-methyl-6-nitro-4(1h)-quinolinylidene)amino]-n-[4-[(1-methyl-4(1h)-pyridinylidene]amino]phenyl]-

    8. Cid_319089

    9. Chembl1978479

    10. Schembl15538290

    11. Schembl17273901

    12. Bdbm53245

    13. Hms2880j16

    14. Zinc18057104

    15. Zinc100367617

    16. Nsc-260594

    17. (z)-4-((1-methyl-6-nitroquinolin-4(1h)-ylidene)amino)-n-(4-((1-methylpyridin-4(1h)-ylidene)amino)phenyl)benzamide

    18. 4-((1-methyl-6-nitroquinolin-4(1h)-ylidene)amino)-n-(4-((1-methylpyridin-4(1h)-ylidene)amino)phenyl)benzamide

    19. 4-[(1-methyl-6-nitro-4-quinolinylidene)amino]-n-[4-[(1-methyl-4-pyridinylidene)amino]phenyl]benzamide

    20. 4-[(1-methyl-6-nitro-4-quinolylidene)amino]-n-[4-[(1-methyl-4-pyridylidene)amino]phenyl]benzamide

    21. 4-[(1-methyl-6-nitro-quinolin-4-ylidene)amino]-n-[4-[(1-methylpyridin-4-ylidene)amino]phenyl]benzamide

    22. 4-[(e)-(1-methyl-6-nitro-4-quinolylidene)amino]-n-[4-[(1-methyl-4-pyridylidene)amino]phenyl]benzamide

    2.3 Create Date
    2005-03-26
    3 Chemical and Physical Properties
    Molecular Weight 504.5 g/mol
    Molecular Formula C29H24N6O3
    XLogP34.4
    Hydrogen Bond Donor Count1
    Hydrogen Bond Acceptor Count7
    Rotatable Bond Count4
    Exact Mass504.19098865 g/mol
    Monoisotopic Mass504.19098865 g/mol
    Topological Polar Surface Area106 Ų
    Heavy Atom Count38
    Formal Charge0
    Complexity1010
    Isotope Atom Count0
    Defined Atom Stereocenter Count0
    Undefined Atom Stereocenter Count0
    Defined Bond Stereocenter Count0
    Undefined Bond Stereocenter Count0
    Covalently Bonded Unit Count1