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

• ChemBase ID: 156296
• Molecular Formular: C40H56N2O5
• Molecular Mass: 644.88304
• Monoisotopic Mass: 644.4189229
• SMILES: c1ccc(c(c1)OCC(=O)N(C1CCCCC1)C1CCCCC1)Oc1ccccc1OCC(=O)N(C1CCCCC1)C1CCCCC1
• Canonical SMILES: O=C(N(C1CCCCC1)C1CCCCC1)COc1ccccc1Oc1ccccc1OCC(=O)N(C1CCCCC1)C1CCCCC1
• InChI: InChI=1S/C40H56N2O5/c43-39(41(31-17-5-1-6-18-31)32-19-7-2-8-20-32)29-45-35-25-13-15-27-37(35)47-38-28-16-14-26-36(38)46-30-40(44)42(33-21-9-3-10-22-33)34-23-11-4-12-24-34/h13-16,25-28,31-34H,1-12,17-24,29-30H2
• InChIKey: SPJLINWMLSKBNV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N,N-dicyclohexyl-2-(2-{2-[(dicyclohexylcarbamoyl)methoxy]phenoxy}phenoxy)acetamide
• IUPAC Traditional name: N,N-dicyclohexyl-2-(2-{2-[(dicyclohexylcarbamoyl)methoxy]phenoxy}phenoxy)acetamide
• Synonyms: V 163; N,N,N′,N′-Tetracyclohexyl-oxybis(o-phenyleneoxy)diacetamide; Barium ionophore I; N,N,N′,N′-四环己基-氧代双(邻亚苯氧基)二乙酰胺; 钡离子载体 I

Database IDs

• CAS Number: 96476-01-6
• MDL Number: MFCD00213928
• Beilstein Number: 6554767
• PubChem SID: 162250434; 24847352
• PubChem CID: 4193442

CALCULATED PROPERTIES

• Acid pKa: 16.218847
• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 8.592058
• LogD (pH = 7.4): 8.592058
• Log P: 8.592058
• Molar Refractivity: 184.6824 cm^3
• Polarizability: 73.07866 Å^3
• Polar Surface Area: 68.31 Å^2
• Rotatable Bonds: 12
• Lipinski's Rule of Five: false

PROPERTIES

Safety Information

• German water hazard class: 3
• Personal Protective Equipment: Eyeshields, Gloves, type N95 (US), type P1 (EN143) respirator filter

Product Information

• Grade: Selectophore™
• Empirical Formula (Hill Notation): C40H56N2O5

DETAILS

Sigma Aldrich - 11788

General description
Visit our Sensor Applications portal to learn more.
Other Notes
Ionophore suitable for the assay of Ba2+-activity with solvent polymeric membrane electrodes1
Legal Information
Selectophore is a trademark of Sigma-Aldrich GmbH