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Home> Hot Product Listed A   > AKOS005255914
80724-20-5 structure

AKOS005255914

Iupac Name:2-[3-(dimethylamino)-6-dimethylazaniumylidenexanthen-9-yl]-4-isothiocyanatobenzoate
CAS No.:80724-20-5
Molecular Weight:443.521
Molecular Formula:C26H25N5O2S (isomer)
Names and Identifiers
Synonyms

2-fluoro-1-(2,2,2-trifluoroethyl)-4-(trifluoromethyl)benzene CTK7B8062 TR-057098 ZINC66330510

Inchi
InChI=1S/C25H21N3O3S/c1-27(2)16-6-9-19-22(12-16)31-23-13-17(28(3)4)7-10-20(23)24(19)21-11-15(26-14-32)5-8-18(21)25(29)30/h5-13H,1-4H3
InChkey
OBYNJKLOYWCXEP-UHFFFAOYSA-N
Canonical Smiles
CN(C)C1=CC2=C(C=C1)C(=C3C=CC(=[N+](C)C)C=C3O2)C4=C(C=CC(=C4)N=C=S)C(=O)[O-]
Computational chemical data
  • Molecular Weight:443.521g/mol
  • Molecular Formula:C26H25N5O2S
  • Compound Is Canonicalized:True
  • Exact Mass:443.13
  • Monoisotopic Mass:443.13
  • Complexity:904
  • Rotatable Bond Count:3
  • Hydrogen Bond Donor Count:0
  • Hydrogen Bond Acceptor Count:6
  • Topological Polar Surface Area:100A^2
  • Heavy Atom Count:32
  • 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: AAADceB7MABAAAAAAAAAAAAAAAAAAAAAAAAwYIEAAAAAAACBQAAAHgQAAAAADAyBmAQyzoMABACs AyTyTACCCAAlIgAIiAEebNgMJjLEtZuGOSjmwBlI6YeY2fOeiAAAQgAYAAAQAACEADAAAAAAAAAA AA==
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