Cas no 18428-63-2 (Acefylline Piperazine)
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
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- Acefylline Piperazine
- Acetylline Piperazine
- Acefylline Piperazine Acetylline Piperazine
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- 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
Acefylline Piperazine Related Literature
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Chao-Han Cheng,Wen-Zhen Wang,Shie-Ming Peng,I-Chia Chen Phys. Chem. Chem. Phys., 2017,19, 25471-25477
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Gerald J. Meyer,Leif Hammarstr?m Chem. Sci., 2020,11, 3460-3473
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Weili Dai,Guangjun Wu,Michael Hunger Chem. Commun., 2015,51, 13779-13782
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Denis V. Korchagin,Elena A. Yureva,Alexander V. Akimov,Eugenii Ya. Misochko,Gennady V. Shilov,Artem D. Talantsev,Roman B. Morgunov,Alexander A. Shakin,Sergey M. Aldoshin,Boris S. Tsukerblat Dalton Trans., 2017,46, 7540-7548
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Zhiyan Chen,Nan Wu,Yaobing Wang,Bing Wang,Yingde Wang J. Mater. Chem. A, 2018,6, 516-526
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