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Home> Hot Product Listed T   > T6578164
942936-75-6 structure

T6578164

Iupac Name:2-N,9-N-bis(1-methylquinolin-1-ium-3-yl)-1,10-phenanthroline-2,9-dicarboxamide
CAS No.:942936-75-6
Molecular Weight:550.622
Molecular Formula:C17H20N4O2S (isomer)
Names and Identifiers
Synonyms

2-{bicyclo[2.2.1]heptan-2-yl}-n-[3-(cyclohexyloxy)propyl]acetamide MCULE-8634607714 MOLPORT-009-379-517 Z102639254

Inchi
InChI=1S/C34H24N6O2/c1-39-19-25(17-23-7-3-5-9-29(23)39)35-33(41)27-15-13-21-11-12-22-14-16-28(38-32(22)31(21)37-27)34(42)36-26-18-24-8-4-6-10-30(24)40(2)20-26/h3-20H,1-2H3/p+2
InChkey
CTOLNXAGCUTHBW-UHFFFAOYSA-P
Canonical Smiles
C[N+]1=CC(=CC2=CC=CC=C21)NC(=O)C3=NC4=C(C=CC5=C4N=C(C=C5)C(=O)NC6=CC7=CC=CC=C7[N+](=C6)C)C=C3
Computational chemical data
  • Molecular Weight:550.622g/mol
  • Molecular Formula:C17H20N4O2S
  • Compound Is Canonicalized:True
  • Exact Mass:550.212
  • Monoisotopic Mass:550.212
  • Complexity:902
  • Rotatable Bond Count:4
  • Hydrogen Bond Donor Count:2
  • Hydrogen Bond Acceptor Count:4
  • Topological Polar Surface Area:91.7A^2
  • Heavy Atom Count:42
  • Defined Atom Stereocenter Count:0
  • Undefined Atom Stereocenter Count:0
  • Defined Bond Stereocenter Count:0
  • Undefined Bond Stereocenter Count:0
  • Isotope Atom Count:0
  • Covalently-Bonded Unit Count:1
  • CACTVS Substructure Key Fingerprint: AAADceB/sAAAAAAAAAAAAAAAAAAAAAAAAAA8ePFiAAAAAACx/gAAHgAQAAAADAjBngQ+wPPMEACo AzV3VACCgCQ3EiAI2CG4dNgIYPLAlbGUIQhglADIyYcYiMCOQAAAQAACACCAAACAAAQAQAAAAAAA AA==
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