1,3-bis(1,4,7,10-tetraoxacyclododecan-2-ylmethyl) 2,2-didodecylpropanedioate

• ChemBase ID: 158304
• Molecular Formular: C45H84O12
• Molecular Mass: 817.14126
• Monoisotopic Mass: 816.59627813
• SMILES: CCCCCCCCCCCCC(CCCCCCCCCCCC)(C(=O)OCC1COCCOCCOCCO1)C(=O)OCC1COCCOCCOCCO1
• Canonical SMILES: CCCCCCCCCCCCC(C(=O)OCC1COCCOCCOCCO1)(C(=O)OCC1COCCOCCOCCO1)CCCCCCCCCCCC
• InChI: InChI=1S/C45H84O12/c1-3-5-7-9-11-13-15-17-19-21-23-45(24-22-20-18-16-14-12-10-8-6-4-2,43(46)56-39-41-37-52-31-29-48-25-27-50-33-35-54-41)44(47)57-40-42-38-53-32-30-49-26-28-51-34-36-55-42/h41-42H,3-40H2,1-2H3
• InChIKey: PQDPQSWXOQEQHB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1,3-bis(1,4,7,10-tetraoxacyclododecan-2-ylmethyl) 2,2-didodecylpropanedioate
• IUPAC Traditional name: 1,3-bis(1,4,7,10-tetraoxacyclododecan-2-ylmethyl) 2,2-didodecylpropanedioate
• Synonyms: Bis[(12-crown-4)methyl] 2,2-didodecylmalonate; Sodium ionophore VIII; 双[(12-冠-4)甲基] 2,2-双十二烷基丙二酸酯; 钠离子载体 VIII

Database IDs

• CAS Number: 174752-42-2
• MDL Number: MFCD01075074
• PubChem SID: 162252440; 24886623
• PubChem CID: 3478056

CALCULATED PROPERTIES

• H Acceptors: 10
• H Donor: 0
• LogD (pH = 5.5): 10.240862
• LogD (pH = 7.4): 10.240862
• Log P: 10.240862
• Molar Refractivity: 222.5739 cm^3
• Polarizability: 89.255486 Å^3
• Polar Surface Area: 126.44 Å^2
• Rotatable Bonds: 30
• Lipinski's Rule of Five: false

PROPERTIES

Safety Information

• German water hazard class: 3
• Personal Protective Equipment: Eyeshields, Gloves
• Storage Temperature: 2-8°C

Product Information

• Grade: Selectophore™
• Quality: function tested
• Empirical Formula (Hill Notation): C45H84O12

DETAILS

Sigma Aldrich - 73929

General description
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Other Notes
Highly lipophilic and selective carrier for sodium selective electrodes1
Legal Information
Selectophore is a trademark of Sigma-Aldrich GmbH