1-ethyl-4-[(1-ethyl-1,4-dihydroquinolin-4-ylidene)methyl]quinolin-1-ium iodide

• ChemBase编号: 108331
• 分子式: C23H23IN2
• 平均质量: 454.34659
• 单一同位素质量: 454.09059675
• SMILES: [I-].CCn1cc/c(=C\c2cc[n+](CC)c3c2cccc3)/c2c1cccc2
• Canonical SMILES: CCn1cc/c(=C\c2cc[n+](c3c2cccc3)CC)/c2c1cccc2.[I-]
• InChI: InChI=1S/C23H23N2.HI/c1-3-24-15-13-18(20-9-5-7-11-22(20)24)17-19-14-16-25(4-2)23-12-8-6-10-21(19)23;/h5-17H,3-4H2,1-2H3;1H/q+1;/p-1
• InChIKey: BFVPXROCOCTNOP-UHFFFAOYSA-M

名称和登记号

名称

• IUPAC标准名: 1-ethyl-4-[(1-ethyl-1,4-dihydroquinolin-4-ylidene)methyl]quinolin-1-ium iodide
• IUPAC传统名: 1-ethyl-4-[(1-ethylquinolin-4-ylidene)methyl]quinolin-1-ium iodide
• 别名: 1,1'-DIISOAMYL-4,4'-CYANINE IODIDE; 1,1'-DIETHYL-4,4'-CYANINE IODIDE

登记号

• CAS号: 4727-49-5
• PubChem SID: 162094291
• PubChem CID: 11947729

理论计算性质

• 质子受体: 1
• 质子供体: 0
• LogD (pH = 5.5): 0.83037865
• LogD (pH = 7.4): 0.8304239
• Log P: 0.8304245
• 摩尔折射率: 108.4083 cm^3
• 极化性: 41.696987 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 - 05206944

MP Biomedicals Rare Chemical collection

MP Biomedicals - 05209022

MP Biomedicals Rare Chemical collection