2-azido-1,3-dimethyl-4,5-dihydro-1H-imidazol-3-ium; hexafluoro-$l^{5}-phosphanuide

• ChemBase编号: 65339
• 分子式: C5H10F6N5P
• 平均质量: 285.1305802
• 单一同位素质量: 285.0578013
• SMILES: C1[N+](=C(N(C1)C)N=[N+]=[N-])C.[P-](F)(F)(F)(F)(F)F
• Canonical SMILES: F[P-](F)(F)(F)(F)F.[N-]=[N+]=NC1=[N+](C)CCN1C
• InChI: InChI=1S/C5H10N5.F6P/c1-9-3-4-10(2)5(9)7-8-6;1-7(2,3,4,5)6/h3-4H2,1-2H3;/q+1;-1
• InChIKey: SKAIRSILDPLHCV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-azido-1,3-dimethyl-4,5-dihydro-1H-imidazol-3-ium; hexafluoro-$l^{5}-phosphanuide
• IUPAC传统名: 2-azido-1,3-dimethyl-4,5-dihydroimidazol-1-ium; hexafluoro-$l^{5}-phosphanuide
• 别名: 2-Azido-1,3-dimethylimidazolinium hexafluorophosphate

登记号

• CAS号: 1266134-54-6
• MDL号: MFCD18782891
• PubChem SID: 162031078
• PubChem CID: 53342899

理论计算性质

• Acid pKa: 3.9785533
• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): -3.6178021
• LogD (pH = 7.4): -3.621547
• Log P: -3.5075507
• 摩尔折射率: 49.1875 cm^3
• 极化性: 13.673821 Å^3
• 极化表面积: 35.68 Å^2
• 可自由旋转的化学键: 0
• 里宾斯基五规则: true

分子性质

安全信息

• 保存注意事项: IRRITANT
• TSCA收录: false