barium(2+) ion 1-{2-[(2-hydroxyethyl)(2-{2,8,9-trioxa-5-aza-1-aluminabicyclo[3.3.3]undecan-1-uid-1-yloxy}ethyl)amino]ethoxy}-2,8,9-trioxa-5-aza-1-aluminabicyclo[3.3.3]undecan-1-uide

• ChemBase编号: 146977
• 分子式: C18H37Al2BaN3O9
• 平均质量: 630.791156
• 单一同位素质量: 631.12130404
• SMILES: C1CO[Al-]2(OCCN1CCO2)OCCN(CCO)CCO[Al-]12OCCN(CCO1)CCO2.[Ba+2]
• Canonical SMILES: OCCN(CCO[Al-]12OCCN(CCO1)CCO2)CCO[Al-]12OCCN(CCO1)CCO2.[Ba+2]
• InChI: InChI=1S/C6H13NO3.2C6H12NO3.2Al.Ba/c3*8-4-1-7(2-5-9)3-6-10;;;/h8H,1-6H2;2*1-6H2;;;/q-2;2*-3;2*+3;+2
• InChIKey: LMRQYWULUTVMDD-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: barium(2+) ion 1-{2-[(2-hydroxyethyl)(2-{2,8,9-trioxa-5-aza-1-aluminabicyclo[3.3.3]undecan-1-uid-1-yloxy}ethyl)amino]ethoxy}-2,8,9-trioxa-5-aza-1-aluminabicyclo[3.3.3]undecan-1-uide
• IUPAC传统名: barium(2+) ion 1-{2-[(2-hydroxyethyl)(2-{2,8,9-trioxa-5-aza-1-aluminabicyclo[3.3.3]undecan-1-uid-1-yloxy}ethyl)amino]ethoxy}-2,8,9-trioxa-5-aza-1-aluminabicyclo[3.3.3]undecan-1-uide
• 别名: 三乙醇胺铝酸盐 钡盐; [μ3-[[2,2′-[[2-(Hydroxy-κO)ethyl]imino-κN]bis[ethanolato-κO:κO]](2-)]]bis[[[2,2′,2′′-(nitrilo-κN)tris[ethanolato-κO]](3-)]aluminum]barium; Triethanolamine aluminate barium salt

登记号

• CAS号: 198991-85-4
• MDL号: MFCD20487904
• PubChem SID: 162241169; 24871374
• PubChem CID: 16717641

理论计算性质

• Acid pKa: 15.59299
• 质子受体: 12
• 质子供体: 1
• LogD (pH = 5.5): -2.3529794
• LogD (pH = 7.4): 2.0021734
• Log P: 2.7388
• 摩尔折射率: 106.8798 cm^3
• 极化性: 47.67276 Å^3
• 极化表面积: 103.79 Å^2
• 可自由旋转的化学键: 10
• 里宾斯基五规则: false

分子性质

安全信息

• 欧盟危险性物质标志: 有害性(Harmful) (Xn)
• 德国WGK号: 1
• 危险公开号: 20/22
• 安全公开号: 28.1

产品相关信息

• Empirical Formula (Hill Notation): C18H37Al2BaN3O9

详细说明

Sigma Aldrich - 477451

包装
5, 25 g in glass bottle