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Home> Hot Product Listed T   > T6770126
584-18-9 structure

T6770126

CAS No.:584-18-9
Molecular Weight:464.94996
Molecular Formula:C13H20N2O4S (isomer)
Names and Identifiers
Synonyms

[(5-chloro-1,3-dimethyl-1h-pyrazol-4-yl)methyl][3-(dimethylamino)propyl]amine MCULE-8721907324 MOLPORT-009-151-785 Z219442300 ZINC58179147

Inchi
InChI=1/C14H21O.C2H4O2.Hg/c1-13(2,3)10-14(4,5)11-6-8-12(15)9-7-11;1-2(3)4;/h6-8,15H,10H2,1-5H3;1H3,(H,3,4);/rC14H21HgO.C2H4O2/c1-13(2,3)9-14(4,5)10-6-7-12(16)11(15)8-10;1-2(3)4/h6-8,16H,9H2,1-5H3;1H3,(H,3,4)
Canonical Smiles
CC(=O)O[Hg]C1=C(C=CC(=C1)C(C)(C)CC(C)(C)C)O
Computational chemical data
  • Molecular Weight:464.94996g/mol
  • Molecular Formula:C13H20N2O4S
  • Exact Mass:466.143171
  • Monoisotopic Mass:466.143171
  • Complexity:333
  • Rotatable Bond Count:6
  • Hydrogen Bond Donor Count:1
  • Hydrogen Bond Acceptor Count:3
  • Topological Polar Surface Area:46.5
  • Heavy Atom Count:20
  • 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
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