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 ID: 146977
• Molecular Formular: C18H37Al2BaN3O9
• Molecular Mass: 630.791156
• Monoisotopic Mass: 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

NAMES AND DATABASE IDS

Names

• IUPAC name: 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 Traditional name: 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
• Synonyms: [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; 三乙醇胺铝酸盐 钡盐

Database IDs

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

CALCULATED PROPERTIES

• Acid pKa: 15.59299
• H Acceptors: 12
• H Donor: 1
• LogD (pH = 5.5): -2.3529794
• LogD (pH = 7.4): 2.0021734
• Log P: 2.7388
• Molar Refractivity: 106.8798 cm^3
• Polarizability: 47.67276 Å^3
• Polar Surface Area: 103.79 Å^2
• Rotatable Bonds: 10
• Lipinski's Rule of Five: false

PROPERTIES

Safety Information

• European Hazard Symbols: Harmful (Xn)
• German water hazard class: 1
• Risk Statements: 20/22
• Safety Statements: 28.1

Product Information

• Empirical Formula (Hill Notation): C18H37Al2BaN3O9

DETAILS

Sigma Aldrich - 477451

Packaging
5, 25 g in glass bottle