4-(dimethylamino)-1-[3-(4-methylphenyl)-3-oxoprop-1-en-1-yl]pyridin-1-ium chloride

• ChemBase编号: 79759
• 分子式: C17H19ClN2O
• 平均质量: 302.79856
• 单一同位素质量: 302.11859092
• SMILES: [n+]1(ccc(cc1)N(C)C)/C=C/C(=O)c1ccc(cc1)C.[Cl-]
• Canonical SMILES: Cc1ccc(cc1)C(=O)/C=C/[n+]1ccc(cc1)N(C)C.[Cl-]
• InChI: InChI=1S/C17H19N2O.ClH/c1-14-4-6-15(7-5-14)17(20)10-13-19-11-8-16(9-12-19)18(2)3;/h4-13H,1-3H3;1H/q+1;/p-1
• InChIKey: VBEWMQFKNLSRJU-UHFFFAOYSA-M

名称和登记号

名称

• IUPAC标准名: 4-(dimethylamino)-1-[3-(4-methylphenyl)-3-oxoprop-1-en-1-yl]pyridin-1-ium chloride
• IUPAC传统名: 4-(dimethylamino)-1-[3-(4-methylphenyl)-3-oxoprop-1-en-1-yl]pyridin-1-ium chloride
• 别名: 3-[4-(dimethylamino)pyridinium-1-yl]-1-(4-methylphenyl)prop-2-en-1-one chloride

登记号

• MDL号: MFCD00204669
• PubChem SID: 162044522
• PubChem CID: 5708614

理论计算性质

• Acid pKa: 12.959792
• 质子受体: 2
• 质子供体: 0
• LogD (pH = 5.5): -0.8812968
• LogD (pH = 7.4): -0.88127756
• Log P: -0.8812779
• 摩尔折射率: 84.3512 cm^3
• 极化性: 31.285557 Å^3
• 极化表面积: 24.19 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true