4-{2-[hydroxy({8-[hydroxy({2-[4-hydroxy-3-(hydroxymethyl)phenyl]ethyl})amino]octyl})amino]ethyl}-2-(hydroxymethyl)phenol; sulfuric acid

• ChemBase编号: 193964
• 分子式: C26H42N2O10S
• 平均质量: 574.68408
• 单一同位素质量: 574.25601655
• SMILES: S(=O)(=O)(O)O.c1(c(ccc(c1)CCN(O)CCCCCCCCN(CCc1cc(c(cc1)O)CO)O)O)CO
• Canonical SMILES: OS(=O)(=O)O.OCc1cc(CCN(CCCCCCCCN(CCc2ccc(c(c2)CO)O)O)O)ccc1O
• InChI: InChI=1S/C26H40N2O6.H2O4S/c29-19-23-17-21(7-9-25(23)31)11-15-27(33)13-5-3-1-2-4-6-14-28(34)16-12-22-8-10-26(32)24(18-22)20-30;1-5(2,3)4/h7-10,17-18,29-34H,1-6,11-16,19-20H2;(H2,1,2,3,4)
• InChIKey: FEKBJOXAUFDUSW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-{2-[hydroxy({8-[hydroxy({2-[4-hydroxy-3-(hydroxymethyl)phenyl]ethyl})amino]octyl})amino]ethyl}-2-(hydroxymethyl)phenol; sulfuric acid
• IUPAC传统名: 4-{2-[hydroxy({8-[hydroxy({2-[4-hydroxy-3-(hydroxymethyl)phenyl]ethyl})amino]octyl})amino]ethyl}-2-(hydroxymethyl)phenol; sulfuric acid

登记号

• PubChem SID: 164249874
• PubChem CID: 52993784

理论计算性质

• Acid pKa: 9.8489485
• 质子受体: 8
• 质子供体: 6
• LogD (pH = 5.5): 2.8981357
• LogD (pH = 7.4): 2.9172578
• Log P: 2.919058
• 摩尔折射率: 135.1898 cm^3
• 极化性: 52.280113 Å^3
• 极化表面积: 127.86 Å^2
• 可自由旋转的化学键: 17
• 里宾斯基五规则: false

分子性质

产品相关信息

• 成盐信息: H2SO4
• 分类: Derivatives & analogs of Natural Compounds