Cas no 18428-63-2 (Acefylline Piperazine)

Acefylline Piperazine structure
Acefylline Piperazine structure
Product Name:Acefylline Piperazine
CAS No:18428-63-2
MF:C100H150N46O32
MW:2508.55001497269
CID:139396
Update Time:2024-01-25

Acefylline Piperazine Chemical and Physical Properties

Names and Identifiers

    • Acefylline Piperazine
    • Acetylline Piperazine
    • Acefylline Piperazine Acetylline Piperazine
    • Inchi: 1S/8C9H10N4O4.7C4H10N2/c8*1-11-7-6(8(16)12(2)9(11)17)13(4-10-7)3-5(14)15;7*1-2-6-4-3-5-1/h8*4H,3H2,1-2H3,(H,14,15);7*5-6H,1-4H2
    • InChI Key: IUKJNIOSXCPLLP-UHFFFAOYSA-N
    • SMILES: O=C1C2=C(N=C([H])N2C([H])([H])C(=O)O[H])N(C([H])([H])[H])C(N1C([H])([H])[H])=O.O=C1C2=C(N=C([H])N2C([H])([H])C(=O)O[H])N(C([H])([H])[H])C(N1C([H])([H])[H])=O.O=C1C2=C(N=C([H])N2C([H])([H])C(=O)O[H])N(C([H])([H])[H])C(N1C([H])([H])[H])=O.O=C1C2=C(N=C([H])N2C([H])([H])C(=O)O[H])N(C([H])([H])[H])C(N1C([H])([H])[H])=O.O=C1C2=C(N=C([H])N2C([H])([H])C(=O)O[H])N(C([H])([H])[H])C(N1C([H])([H])[H])=O.O=C1C2=C(N=C([H])N2C([H])([H])C(=O)O[H])N(C([H])([H])[H])C(N1C([H])([H])[H])=O.O=C1C2=C(N=C([H])N2C([H])([H])C(=O)O[H])N(C([H])([H])[H])C(N1C([H])([H])[H])=O.O=C1C2=C(N=C([H])N2C([H])([H])C(=O)O[H])N(C([H])([H])[H])C(N1C([H])([H])[H])=O.N1([H])C([H])([H])C([H])([H])N([H])C([H])([H])C1([H])[H].N1([H])C([H])([H])C([H])([H])N([H])C([H])([H])C1([H])[H].N1([H])C([H])([H])C([H])([H])N([H])C([H])([H])C1([H])[H].N1([H])C([H])([H])C([H])([H])N([H])C([H])([H])C1([H])[H].N1([H])C([H])([H])C([H])([H])N([H])C([H])([H])C1([H])[H].N1([H])C([H])([H])C([H])([H])N([H])C([H])([H])C1([H])[H].N1([H])C([H])([H])C([H])([H])N([H])C([H])([H])C1([H])[H]

Computed Properties

  • Exact Mass: 562.2251
  • Isotope Atom Count: 0
  • Hydrogen Bond Donor Count: 4
  • Hydrogen Bond Acceptor Count: 12
  • Heavy Atom Count: 40
  • Rotatable Bond Count: 4
  • Complexity: 412
  • Covalently-Bonded Unit Count: 3
  • Defined Atom Stereocenter Count: 0
  • Undefined Atom Stereocenter Count : 0
  • Defined Bond Stereocenter Count: 0
  • Undefined Bond Stereocenter Count: 0
  • Surface Charge: 0
  • Tautomer Count: nothing
  • XLogP3: nothing

Experimental Properties

  • PSA: 215.54
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