4-(2-{[(tert-butoxy)carbonyl]amino}ethyl)-3-methyl-1-(triphenylmethyl)-1H-imidazol-3-ium iodide

• ChemBase编号: 179338
• 分子式: C30H34IN3O2
• 平均质量: 595.51433
• 单一同位素质量: 595.16957534
• SMILES: [n+]1(cn(cc1CCNC(=O)OC(C)(C)C)C(c1ccccc1)(c1ccccc1)c1ccccc1)C.[I-]
• Canonical SMILES: O=C(OC(C)(C)C)NCCc1cn(c[n+]1C)C(c1ccccc1)(c1ccccc1)c1ccccc1.[I-]
• InChI: InChI=1S/C30H33N3O2.HI/c1-29(2,3)35-28(34)31-21-20-27-22-33(23-32(27)4)30(24-14-8-5-9-15-24,25-16-10-6-11-17-25)26-18-12-7-13-19-26;/h5-19,22-23H,20-21H2,1-4H3;1H
• InChIKey: ABUSWRWIADKEJU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-(2-{[(tert-butoxy)carbonyl]amino}ethyl)-3-methyl-1-(triphenylmethyl)-1H-imidazol-3-ium iodide
• IUPAC传统名: 5-{2-[(tert-butoxycarbonyl)amino]ethyl}-1-methyl-3-(triphenylmethyl)imidazol-1-ium iodide
• 别名: 1-Trityl-3-methyl-4-(N-Boc-2-aminoethyl)imidazolium Iodide

登记号

• PubChem SID: 164235248
• PubChem CID: 46783207

理论计算性质

• Acid pKa: 14.955655
• 质子受体: 1
• 质子供体: 1
• LogD (pH = 5.5): 2.15758
• LogD (pH = 7.4): 2.15758
• Log P: 2.15758
• 摩尔折射率: 141.676 cm^3
• 极化性: 54.505238 Å^3
• 极化表面积: 47.14 Å^2
• 可自由旋转的化学键: 9
• 里宾斯基五规则: false

分子性质

理化性质

• 溶解度: Chloroform; Dichloromethane; Methanol
• 外观: Yellow Solid