CAS 906718-66-9

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CHEMISTRY

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BUILDING BLOCK

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1 End Use APIs
1 Related Intermediates

Chemistry

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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

CAS 906718-66-9

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 Formula	C₂₉H₂₄N₆O₃
Molecular Weight	504.5 g/mol
XLogP3	4.4
Hydrogen Bond Donor Count	1
Hydrogen Bond Acceptor Count	7
Rotatable Bond Count	4
Exact Mass	504.19098865 g/mol
Monoisotopic Mass	504.19098865 g/mol
Topological Polar Surface Area	106 Å²
Heavy Atom Count	38
Formal Charge	0
Complexity	1010
Isotope Atom Count	0
Defined Atom Stereocenter Count	0
Undefined Atom Stereocenter Count	0
Defined Bond Stereocenter Count	0
Undefined Bond Stereocenter Count	0
Covalently Bonded Unit Count	1