{3,4-bis[(dicyclohexylcarbamoyl)methoxy]phenyl}methyl octadecanoate

• ChemBase ID: 158340
• Molecular Formular: C53H88N2O6
• Molecular Mass: 849.27562
• Monoisotopic Mass: 848.66423855
• SMILES: CCCCCCCCCCCCCCCCCC(=O)OCc1ccc(c(c1)OCC(=O)N(C1CCCCC1)C1CCCCC1)OCC(=O)N(C1CCCCC1)C1CCCCC1
• Canonical SMILES: CCCCCCCCCCCCCCCCCC(=O)OCc1ccc(c(c1)OCC(=O)N(C1CCCCC1)C1CCCCC1)OCC(=O)N(C1CCCCC1)C1CCCCC1
• InChI: InChI=1S/C53H88N2O6/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-28-37-53(58)61-41-44-38-39-49(59-42-51(56)54(45-29-20-16-21-30-45)46-31-22-17-23-32-46)50(40-44)60-43-52(57)55(47-33-24-18-25-34-47)48-35-26-19-27-36-48/h38-40,45-48H,2-37,41-43H2,1H3
• InChIKey: HSRJLFJSCKIVPQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: {3,4-bis[(dicyclohexylcarbamoyl)methoxy]phenyl}methyl octadecanoate
• IUPAC Traditional name: {3,4-bis[(dicyclohexylcarbamoyl)methoxy]phenyl}methyl octadecanoate
• Synonyms: ETH 4120; 4-Octadecanoyloxymethyl-N,N,N′,N′-tetracyclohexyl-1,2-phenylenedioxydiacetamide; Sodium ionophore V; 4-十八烷酸甲基-N,N,N′,N′-四环己基-1,2-苯二氧基二乙酰胺; 钠离子载体 V

Database IDs

• CAS Number: 129880-73-5
• MDL Number: MFCD00145307
• PubChem SID: 24886290; 162252476
• PubChem CID: 5239353

CALCULATED PROPERTIES

• Acid pKa: 16.218859
• H Acceptors: 5
• H Donor: 0
• LogD (pH = 5.5): 14.134612
• LogD (pH = 7.4): 14.134612
• Log P: 14.134612
• Molar Refractivity: 248.0509 cm^3
• Polarizability: 98.50684 Å^3
• Polar Surface Area: 85.38 Å^2
• Rotatable Bonds: 29
• Lipinski's Rule of Five: false

PROPERTIES

Physical Property

• Flash Point: 24.8 °F; -4 °C

Safety Information

• European Hazard Symbols: Flammable (F); Nature polluting (N); Harmful (Xn)
• UN Number: 1206
• German water hazard class: 2
• Hazard Class: 3
• Packing Group: 2
• Risk Statements: 11-38-50/53-65-67
• Safety Statements: 16-61-62
• GHS Pictograms: GHS02; GHS07; GHS08; GHS09
• GHS Signal Word: Danger
• GHS Hazard statements: H225-H304-H315-H336-H410
• GHS Precautionary statements: P210-P261-P273-P301 + P310-P331-P501
• Personal Protective Equipment: Eyeshields, Faceshields, full-face respirator (US), Gloves, multi-purpose combination respirator cartridge (US), type ABEK (EN14387) respirator filter
• RID/ADR: UN 1206 3/PG 2

Product Information

• Grade: Selectophore™
• Quality: function tested
• Empirical Formula (Hill Notation): C53H88N2O6

DETAILS

Sigma Aldrich - 71738

General description
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Other Notes
Very lipophilic sodium-selective ionophore for chemical sensors of long lifetime1
Physical form
solution in 0.5 mL heptane
Legal Information
Selectophore is a trademark of Sigma-Aldrich GmbH