1,5,6-trimethyl-1,2,3,4-tetrahydropyridin-1-ium 4-methylbenzene-1-sulfonate

• ChemBase编号: 79933
• 分子式: C15H22NO3S
• 平均质量: 296.40508
• 单一同位素质量: 296.13203957
• SMILES: S(=O)(=O)(c1ccc(cc1)C)[O-].[N+]1(C(=C(C)CCC1)C)C
• Canonical SMILES: CC1=C(C)CCC[N+]1C.Cc1ccc(cc1)S(=O)(=O)[O-]
• InChI: InChI=1S/C8H15N.C7H8O3S/c1-7-5-4-6-9(3)8(7)2;1-6-2-4-7(5-3-6)11(8,9)10/h4-6H2,1-3H3;2-5H,1H3,(H,8,9,10)
• InChIKey: AFBJFSRWSQTREN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1,5,6-trimethyl-1,2,3,4-tetrahydropyridin-1-ium 4-methylbenzene-1-sulfonate
• IUPAC传统名: 1,2,3-trimethyl-1,4,5,6-tetrahydropyridin-1-ium tosylate
• 别名: 1,5,6-trimethyl-1,2,3,4-tetrahydropyridinium 4-methylbenzene-1-sulphonate

登记号

• MDL号: MFCD08445512
• PubChem SID: 162044696
• PubChem CID: 2775628

理论计算性质

• Acid pKa: -2.1372879
• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): -0.7088225
• LogD (pH = 7.4): -0.7088248
• Log P: 1.6675739
• 摩尔折射率: 40.6 cm^3
• 极化性: 16.615282 Å^3
• 极化表面积: 57.2 Å^2
• 可自由旋转的化学键: 1
• 里宾斯基五规则: true