N,N'-bis[1-(hydroxyimino)-2-methylpropan-2-yl]ethanediimine dioxide

• ChemBase编号: 82033
• 分子式: C10H18N4O4
• 平均质量: 258.27432
• 单一同位素质量: 258.13280508
• SMILES: [N+](=C\C=[N+](\C(/C=N/O)(C)C)/[O-])(/C(/C=N/O)(C)C)\[O-]
• Canonical SMILES: O/N=C/C(/[N+](=C/C=[N+](/C(/C=N/O)(C)C)\[O-])/[O-])(C)C
• InChI: InChI=1S/C10H18N4O4/c1-9(2,7-11-15)13(17)5-6-14(18)10(3,4)8-12-16/h5-8,15-16H,1-4H3
• InChIKey: ZAYVCYLYBYGFOQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N,N'-bis[1-(hydroxyimino)-2-methylpropan-2-yl]ethanediimine dioxide
• IUPAC传统名: N,N'-bis[1-(hydroxyimino)-2-methylpropan-2-yl]ethanediimine dioxide
• 别名: (2-hydroxyimino-1,1-dimethylethyl){2-[1-(2-hydroxyimino-1,1-dimethylethyl)-1-oxidoammonio]ethylidene}ammoniumolate

登记号

• MDL号: MFCD00298264
• PubChem SID: 162069152
• PubChem CID: 9582191

理论计算性质

• Acid pKa: 7.448784
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): 0.49096876
• LogD (pH = 7.4): 0.17673305
• Log P: 0.49631137
• 摩尔折射率: 69.7594 cm^3
• 极化性: 24.551966 Å^3
• 极化表面积: 122.68 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true