N,N-dicyclohexyl-2-[(2-{[(dicyclohexylcarbamoyl)methoxy]methyl}-2-ethylhexyl)oxy]acetamide

• ChemBase ID: 156220
• Molecular Formular: C37H66N2O4
• Molecular Mass: 602.93094
• Monoisotopic Mass: 602.5022586
• SMILES: CCCCC(CC)(COCC(=O)N(C1CCCCC1)C1CCCCC1)COCC(=O)N(C1CCCCC1)C1CCCCC1
• Canonical SMILES: CCCCC(COCC(=O)N(C1CCCCC1)C1CCCCC1)(COCC(=O)N(C1CCCCC1)C1CCCCC1)CC
• InChI: InChI=1S/C37H66N2O4/c1-3-5-26-37(4-2,29-42-27-35(40)38(31-18-10-6-11-19-31)32-20-12-7-13-21-32)30-43-28-36(41)39(33-22-14-8-15-23-33)34-24-16-9-17-25-34/h31-34H,3-30H2,1-2H3
• InChIKey: MVPCBDWXPBIVGD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N,N-dicyclohexyl-2-[(2-{[(dicyclohexylcarbamoyl)methoxy]methyl}-2-ethylhexyl)oxy]acetamide
• IUPAC Traditional name: N,N-dicyclohexyl-2-[(2-{[(dicyclohexylcarbamoyl)methoxy]methyl}-2-ethylhexyl)oxy]acetamide
• Synonyms: ETH 2137; 5-Butyl-5-ethyl-N,N,N′,N′-tetracyclohexyl-3,7-dioxaazelaic diamide; N,N,N′,N′-Tetracyclohexyl(2-butyl-2-ethyltrimethylenedioxy)diacetamide; Lithium ionophore IV; 5-丁基-5-乙基-N,N,N′,N′-四环己基-3,7-二氧杂壬二酸二酰胺; N,N,N′,N′四环己基(2-丁基-2-乙基三亚甲基二氧基)二乙酰胺; 锂离子载体 IV

Database IDs

• CAS Number: 108083-23-4
• MDL Number: MFCD00077937
• Beilstein Number: 6455135
• PubChem SID: 162250358
• PubChem CID: 558006

CALCULATED PROPERTIES

• Acid pKa: 19.45893
• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 8.321351
• LogD (pH = 7.4): 8.321351
• Log P: 8.321351
• Molar Refractivity: 175.5419 cm^3
• Polarizability: 69.76105 Å^3
• Polar Surface Area: 59.08 Å^2
• Rotatable Bonds: 16
• 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: 3
• Hazard Class: 3
• Packing Group: 2
• Risk Statements: 11-22-38-50/53-65-67
• Safety Statements: 16-61-62
• GHS Pictograms: GHS02; GHS07; GHS08; GHS09
• GHS Signal Word: Danger
• GHS Hazard statements: H225-H302-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): C37H66N2O4

DETAILS

Sigma Aldrich - 62561

General description
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Other Notes
Ionophore used for the determination of Li+/Na+-concentration ratios in blood serum (therapeutical Li+-range) with solvent polymeric membrane electrodes1
Physical form
solution in 0.5 mL heptane
Legal Information
Selectophore is a trademark of Sigma-Aldrich GmbH