2-{2-[4-(dimethylamino)phenyl]diazen-1-yl}-1,3-dimethyl-2,3-dihydro-1H-imidazol-1-ium chloride

• ChemBase编号: 798372
• 分子式: C13H19ClN5
• 平均质量: 280.77646
• 单一同位素质量: 280.13289831
• SMILES: [N+]1(C(N(C=C1)C)N=Nc1ccc(cc1)N(C)C)C.[Cl-]
• Canonical SMILES: CN1C=C[N+](C1N=Nc1ccc(cc1)N(C)C)C.[Cl-]
• InChI: InChI=1S/C13H19N5.ClH/c1-16(2)12-7-5-11(6-8-12)14-15-13-17(3)9-10-18(13)4;/h5-10,13H,1-4H3;1H
• InChIKey: RNYZWZVSRYOOII-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-{2-[4-(dimethylamino)phenyl]diazen-1-yl}-1,3-dimethyl-2,3-dihydro-1H-imidazol-1-ium chloride
• IUPAC传统名: 2-{2-[4-(dimethylamino)phenyl]diazen-1-yl}-1,3-dimethyl-1,2-dihydroimidazol-1-ium chloride
• 别名: 2-((4-(dimethylamino)phenyl)azo)-1,3-dimethyl-1h-imidazolium chloride

登记号

• CAS号: 77061-58-6

理论计算性质

• Acid pKa: 16.865496
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 3.0426662
• LogD (pH = 7.4): 3.0479398
• Log P: 3.0480075
• 摩尔折射率: 87.7164 cm^3
• 极化性: 27.65253 Å^3
• 极化表面积: 35.64 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

分子性质

产品相关信息

• 纯度: 97%