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Home> Hot Product Listed 1   > (1-{2-[({5-[(dimethylamino)methyl]furan-2-yl}methyl)amino]ethyl}imidazolidin-2-ylidene)propanedinitr...
646-83-3 structure

(1-{2-[({5-[(dimethylamino)methyl]furan-2-yl}methyl)amino]ethyl}imidazolidin-2-ylidene)propanedinitrile (2E)-but-2-enedioate

Iupac Name:1,2,2,3,3,4,5,5,6,6-decafluoro-4-(1,1,2,2,2-pentafluoroethyl)cyclohexane-1-sulfonic acid
CAS No.:646-83-3
Molecular Weight:462.129
Molecular Formula:C24H24N4O3 (isomer)
Names and Identifiers
Synonyms

(E)-but-2-enedioic acid 2-[1-[2-[[5-(dimethylaminomethyl)furan-2-yl]methylamino]ethyl]imidazolidin-2-ylidene]propanedinitrile AC1O69IU LS-120017 Propanedinitrile, (1-(2-(((5-((dimethylamino)methyl)-2-furanyl)methyl)amino)ethyl)-2-imidazolidinylidene)-, (E)-2-butenedioate (1:1)

Inchi
InChI=1S/C8HF15O3S/c9-1(4(14,15)8(21,22)23)2(10,11)5(16,17)7(20,27(24,25)26)6(18,19)3(1,12)13/h(H,24,25,26)
InChkey
ICKAEAFPESRWOT-UHFFFAOYSA-N
Canonical Smiles
C1(C(C(C(C(C1(F)F)(F)F)(F)S(=O)(=O)O)(F)F)(F)F)(C(C(F)(F)F)(F)F)F
Properties
Boiling Point
445.9°C at 760 mmHg
Computational chemical data
  • Molecular Weight:462.129g/mol
  • Molecular Formula:C24H24N4O3
  • Compound Is Canonicalized:True
  • Exact Mass:461.941
  • Monoisotopic Mass:461.941
  • Complexity:701
  • Rotatable Bond Count:2
  • Hydrogen Bond Donor Count:1
  • Hydrogen Bond Acceptor Count:18
  • Topological Polar Surface Area:62.8A^2
  • Heavy Atom Count:27
  • 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: AAADcQBwMcBAAAAAAAAAAAAAAAAAAAAAAAAwAAAAAAAAAAAAAAAACQQACAAADAAAQBAAAAAAAIIA AAAAAHBAAAAAAAAAAAAAAAAAAAIAAAAAAAAAAAAAAAEAgIAOAAAAAAAAAAAgAAAAAAAAAAAAAAAA AA==
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