1-(pyridin-3-ylmethyl)-1,4-diazepane; tris(4-methylbenzene-1-sulfonic acid)

• ChemBase编号: 143995
• 分子式: C32H41N3O9S3
• 平均质量: 707.87764
• 单一同位素质量: 707.20049291
• SMILES: Cc1ccc(cc1)S(=O)(=O)O.Cc1ccc(cc1)S(=O)(=O)O.Cc1ccc(cc1)S(=O)(=O)O.c1cc(cnc1)CN1CCCNCC1
• Canonical SMILES: N1CCCN(CC1)Cc1cccnc1.Cc1ccc(cc1)S(=O)(=O)O.Cc1ccc(cc1)S(=O)(=O)O.Cc1ccc(cc1)S(=O)(=O)O
• InChI: InChI=1S/C11H17N3.3C7H8O3S/c1-3-11(9-13-4-1)10-14-7-2-5-12-6-8-14;3*1-6-2-4-7(5-3-6)11(8,9)10/h1,3-4,9,12H,2,5-8,10H2;3*2-5H,1H3,(H,8,9,10)
• InChIKey: KWPLTHBDKWRXAX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(pyridin-3-ylmethyl)-1,4-diazepane; tris(4-methylbenzene-1-sulfonic acid)
• IUPAC传统名: 1-(pyridin-3-ylmethyl)-1,4-diazepane; tris(toluenesulfonic acid)
• 别名: 1-(Pyridin-3-ylmethyl)-1,4-diazepane tris(p-toluenesulfonate)

登记号

• MDL号: MFCD11841232
• PubChem SID: 162238212
• PubChem CID: 45595276

理论计算性质

• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -4.1835403
• LogD (pH = 7.4): -2.3956487
• Log P: 0.22100154
• 摩尔折射率: 58.0646 cm^3
• 极化性: 22.817152 Å^3
• 极化表面积: 28.16 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: false

分子性质

产品相关信息

• Empirical Formula (Hill Notation): C32H41N3O9S3

详细说明

Sigma Aldrich - CBR00738

Other Notes
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