1-ethyl-2-[(1-ethyl-1,4-dihydropyridin-4-ylidene)methyl]pyridin-1-ium iodide

• ChemBase编号: 112488
• 分子式: C15H19IN2
• 平均质量: 354.22923
• 单一同位素质量: 354.05929662
• SMILES: [I-].CCn1cc/c(=C/c2[n+](CC)cccc2)/cc1
• Canonical SMILES: CCn1cc/c(=C/c2cccc[n+]2CC)/cc1.[I-]
• InChI: InChI=1S/C15H19N2.HI/c1-3-16-11-8-14(9-12-16)13-15-7-5-6-10-17(15)4-2;/h5-13H,3-4H2,1-2H3;1H/q+1;/p-1
• InChIKey: WFIGNESCZVRCEF-UHFFFAOYSA-M

名称和登记号

名称

• IUPAC标准名: 1-ethyl-2-[(1-ethyl-1,4-dihydropyridin-4-ylidene)methyl]pyridin-1-ium iodide
• IUPAC传统名: 1-ethyl-2-[(1-ethylpyridin-4-ylidene)methyl]pyridin-1-ium iodide
• 别名: 1,1-DIETHYL-2,4-PYRIDYL CYANINE IODIDE

登记号

• PubChem SID: 162106727
• PubChem CID: 71300215

理论计算性质

• 质子受体: 1
• 质子供体: 0
• LogD (pH = 5.5): -2.880057
• LogD (pH = 7.4): -2.1013138
• Log P: -2.072607
• 摩尔折射率: 75.709 cm^3
• 极化性: 27.826347 Å^3
• 极化表面积: 7.12 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

详细说明

MP Biomedicals - 05224340

MP Biomedicals Rare Chemical collection