1,7-bis(2,3,5,6,8,9,11,12-octahydro-1,4,7,10,13-benzopentaoxacyclopentadecin-15-ylmethyl) heptanedioate

• ChemBase ID: 158493
• Molecular Formular: C37H52O14
• Molecular Mass: 720.80038
• Monoisotopic Mass: 720.33570634
• SMILES: c1cc2c(cc1COC(=O)CCCCCC(=O)OCc1ccc3c(c1)OCCOCCOCCOCCO3)OCCOCCOCCOCCO2
• Canonical SMILES: O=C(OCc1ccc2c(c1)OCCOCCOCCOCCO2)CCCCCC(=O)OCc1ccc2c(c1)OCCOCCOCCOCCO2
• InChI: InChI=1S/C37H52O14/c38-36(50-28-30-6-8-32-34(26-30)48-24-20-44-16-12-40-10-14-42-18-22-46-32)4-2-1-3-5-37(39)51-29-31-7-9-33-35(27-31)49-25-21-45-17-13-41-11-15-43-19-23-47-33/h6-9,26-27H,1-5,10-25,28-29H2
• InChIKey: LTZRCLYZVSXCTC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1,7-bis(2,3,5,6,8,9,11,12-octahydro-1,4,7,10,13-benzopentaoxacyclopentadecin-15-ylmethyl) heptanedioate
• IUPAC Traditional name: 1,7-bis(2,3,5,6,8,9,11,12-octahydro-1,4,7,10,13-benzopentaoxacyclopentadecin-15-ylmethyl) heptanedioate
• Synonyms: Bis[(benzo-15-crown-5)-4′-ylmethyl] pimelate; Potassium ionophore II; 双[(苯并-15-冠-5)-4′-基甲基]庚二酸酯; 钾离子载体 II

Database IDs

• CAS Number: 69271-98-3
• MDL Number: MFCD00012089
• Beilstein Number: 1676229
• PubChem SID: 162252629; 24881870
• PubChem CID: 4565179

CALCULATED PROPERTIES

• H Acceptors: 12
• H Donor: 0
• LogD (pH = 5.5): 3.4203694
• LogD (pH = 7.4): 3.4203694
• Log P: 3.4203694
• Molar Refractivity: 184.2792 cm^3
• Polarizability: 73.03326 Å^3
• Polar Surface Area: 144.9 Å^2
• Rotatable Bonds: 12
• Lipinski's Rule of Five: false

PROPERTIES

Safety Information

• European Hazard Symbols: Harmful (Xn)
• German water hazard class: 3
• Risk Statements: 20/21/22-36/37/38
• Safety Statements: 26-36
• GHS Pictograms: GHS07
• GHS Signal Word: Warning
• GHS Hazard statements: H302-H312-H315-H319-H332-H335
• GHS Precautionary statements: P261-P280-P305 + P351 + P338
• Personal Protective Equipment: dust mask type N95 (US), Eyeshields, Gloves

Product Information

• Grade: Selectophore™
• Quality: function tested
• Empirical Formula (Hill Notation): C37H52O14

DETAILS

Sigma Aldrich - 60401

General description
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Other Notes
Potassium ionophore for assaying K+-activities1,2
Packaging
25, 100 mg in glass bottle
Legal Information
Selectophore is a trademark of Sigma-Aldrich GmbH