N,N-dicyclohexyl-2-{2-[(dicyclohexylcarbamoyl)methoxy]phenoxy}acetamide

• ChemBase ID: 158329
• Molecular Formular: C34H52N2O4
• Molecular Mass: 552.78768
• Monoisotopic Mass: 552.39270815
• SMILES: c1ccc(c(c1)OCC(=O)N(C1CCCCC1)C1CCCCC1)OCC(=O)N(C1CCCCC1)C1CCCCC1
• Canonical SMILES: O=C(N(C1CCCCC1)C1CCCCC1)COc1ccccc1OCC(=O)N(C1CCCCC1)C1CCCCC1
• InChI: InChI=1S/C34H52N2O4/c37-33(35(27-15-5-1-6-16-27)28-17-7-2-8-18-28)25-39-31-23-13-14-24-32(31)40-26-34(38)36(29-19-9-3-10-20-29)30-21-11-4-12-22-30/h13-14,23-24,27-30H,1-12,15-22,25-26H2
• InChIKey: GKRBLFCTFPAHMH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N,N-dicyclohexyl-2-{2-[(dicyclohexylcarbamoyl)methoxy]phenoxy}acetamide
• IUPAC Traditional name: N,N-dicyclohexyl-2-{2-[(dicyclohexylcarbamoyl)methoxy]phenoxy}acetamide
• Synonyms: ETH 2120; N,N,N′,N′-Tetracyclohexyl-1,2-phenylenedioxydiacetamide; Sodium ionophore III; N,N,N′,N′-四环己基-1,2-苯二氧基二乙酰胺; 钠离子载体 III

Database IDs

• CAS Number: 81686-22-8
• MDL Number: MFCD00077941
• PubChem SID: 162252465; 24886288
• PubChem CID: 613672

CALCULATED PROPERTIES

• Acid pKa: 16.218863
• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 7.091771
• LogD (pH = 7.4): 7.091771
• Log P: 7.091771
• Molar Refractivity: 158.4416 cm^3
• Polarizability: 62.748627 Å^3
• Polar Surface Area: 59.08 Å^2
• Rotatable Bonds: 10
• Lipinski's Rule of Five: false

PROPERTIES

Safety Information

• European Hazard Symbols: Irritant (Xi)
• German water hazard class: 3
• Risk Statements: 37
• Safety Statements: 22-24/25
• GHS Pictograms: GHS07
• GHS Signal Word: Warning
• GHS Hazard statements: H335
• GHS Precautionary statements: P261
• Personal Protective Equipment: dust mask type N95 (US), Eyeshields, Gloves

Product Information

• Purity: ≥98.0% (HPLC)
• Grade: Selectophore™
• Quality: function tested
• Empirical Formula (Hill Notation): C34H52N2O4

DETAILS

Sigma Aldrich - 71734

General description
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Other Notes
Ionophore suitable for the assay of Na+-activity in blood, plasma, serum. etc. with a solvent polymeric membrane electrode1
Legal Information
Selectophore is a trademark of Sigma-Aldrich GmbH