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Home> Hot Product Listed T   > T6543329
115-51-5 structure

T6543329

Iupac Name:(4-amino-4-oxo-3,3-diphenylbutyl)-ethyl-dimethylazanium bromide
CAS No.:115-51-5
Molecular Weight:391.34518
Molecular Formula:C25H23FN4O3S (isomer)
Names and Identifiers
Synonyms

1-{[6-(piperidin-1-yl)pyridin-3-yl]methyl}-3-[(thiophen-2-yl)methyl]urea MCULE-6828103791 MOLPORT-009-552-357 Z432706284 ZINC40540051

Inchi
InChI=1/C18H22N2O.C2H5Br/c1-20(2)14-13-18(17(19)21,15-9-5-3-6-10-15)16-11-7-4-8-12-16;1-2-3/h3-12H,13-14H2,1-2H3,(H2,19,21);2H2,1H3
Canonical Smiles
CC[N+](C)(C)CCC(C1=CC=CC=C1)(C2=CC=CC=C2)C(=O)N.[Br-]
Properties
Melting Point
228-229° (dec)
Computational chemical data
  • Molecular Weight:391.34518g/mol
  • Molecular Formula:C25H23FN4O3S
  • Exact Mass:390.130676
  • Monoisotopic Mass:390.130676
  • Complexity:361
  • Rotatable Bond Count:7
  • Hydrogen Bond Donor Count:1
  • Hydrogen Bond Acceptor Count:2
  • Topological Polar Surface Area:43.1
  • Heavy Atom Count:24
  • 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:2
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