[3-chloro-3-(4-phenylphenyl)prop-2-en-1-ylidene]dimethylazanium perchlorate

• ChemBase编号: 83620
• 分子式: C17H17Cl2NO4
• 平均质量: 370.22718
• 单一同位素质量: 369.05346339
• SMILES: [Cl](=O)(=O)(=O)[O-].[N+](=C/C=C(/c1ccc(cc1)c1ccccc1)\Cl)(C)C
• Canonical SMILES: [O-][Cl](=O)(=O)=O.Cl/C(=C\C=[N+](C)C)/c1ccc(cc1)c1ccccc1
• InChI: InChI=1S/C17H17ClN.ClHO4/c1-19(2)13-12-17(18)16-10-8-15(9-11-16)14-6-4-3-5-7-14;2-1(3,4)5/h3-13H,1-2H3;(H,2,3,4,5)/q+1;/p-1
• InChIKey: IYOKCZNMFCMCMG-UHFFFAOYSA-M

名称和登记号

名称

• IUPAC标准名: [3-chloro-3-(4-phenylphenyl)prop-2-en-1-ylidene]dimethylazanium perchlorate
• IUPAC传统名: [3-chloro-3-(4-phenylphenyl)prop-2-en-1-ylidene]dimethylazanium perchlorate ion
• 别名: N-(3-[1,1'-biphenyl]-4-yl-3-chloroprop-2-enylidene)-N-methylmethanaminium perchlorate

登记号

• MDL号: MFCD00102913
• PubChem SID: 162070737
• PubChem CID: 5709265

理论计算性质

• 质子受体: 0
• 质子供体: 0
• LogD (pH = 5.5): 0.4986298
• LogD (pH = 7.4): 0.4986298
• Log P: 0.4986298
• 摩尔折射率: 95.0523 cm^3
• 极化性: 33.251347 Å^3
• 极化表面积: 3.01 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true