1-methyl-2-[(1-methyl-1,2,4a,8a-tetrahydroquinolin-2-ylidene)methyl]quinolin-1-ium chloride

• ChemBase编号: 79709
• 分子式: C21H21ClN2
• 平均质量: 336.85784
• 单一同位素质量: 336.13932636
• SMILES: [n+]1(c(ccc2ccccc12)/C=C/1\N(C2C=CC=CC2C=C1)C)C.[Cl-]
• Canonical SMILES: CN1/C(=C\c2ccc3c([n+]2C)cccc3)/C=CC2C1C=CC=C2.[Cl-]
• InChI: InChI=1S/C21H21N2.ClH/c1-22-18(13-11-16-7-3-5-9-20(16)22)15-19-14-12-17-8-4-6-10-21(17)23(19)2;/h3-16,20H,1-2H3;1H/q+1;/p-1
• InChIKey: XWDSBNNIKMEQHA-UHFFFAOYSA-M

名称和登记号

名称

• IUPAC标准名: 1-methyl-2-[(1-methyl-1,2,4a,8a-tetrahydroquinolin-2-ylidene)methyl]quinolin-1-ium chloride
• IUPAC传统名: 1-methyl-2-[(1-methyl-4a,8a-dihydroquinolin-2-ylidene)methyl]quinolin-1-ium chloride
• 别名: 1-methyl-2-[(1-methyl-1,2,4a,8a-tetrahydroquinolin-2-yliden)methyl]quinolinium chloride

登记号

• MDL号: MFCD00204400
• PubChem SID: 162044472
• PubChem CID: 71299279

理论计算性质

• 质子受体: 1
• 质子供体: 0
• LogD (pH = 5.5): -1.9164838
• LogD (pH = 7.4): -1.0375729
• Log P: -0.99950767
• 摩尔折射率: 102.0449 cm^3
• 极化性: 38.15989 Å^3
• 极化表面积: 7.12 Å^2
• 可自由旋转的化学键: 1
• 里宾斯基五规则: true