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

• ChemBase ID: 158309
• Molecular Formular: C28H48N2O3
• Molecular Mass: 460.69232
• Monoisotopic Mass: 460.36649341
• SMILES: C1CCC(CC1)N(C1CCCCC1)C(=O)COCC(=O)N(C1CCCCC1)C1CCCCC1
• Canonical SMILES: O=C(N(C1CCCCC1)C1CCCCC1)COCC(=O)N(C1CCCCC1)C1CCCCC1
• InChI: InChI=1S/C28H48N2O3/c31-27(29(23-13-5-1-6-14-23)24-15-7-2-8-16-24)21-33-22-28(32)30(25-17-9-3-10-18-25)26-19-11-4-12-20-26/h23-26H,1-22H2
• InChIKey: URAUKAJXWWFQSU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N,N-dicyclohexyl-2-[(dicyclohexylcarbamoyl)methoxy]acetamide
• IUPAC Traditional name: N,N-dicyclohexyl-2-[(dicyclohexylcarbamoyl)methoxy]acetamide
• Synonyms: ETH 129; N,N,N′,N′-Tetra[cyclohexyl]diglycolic acid diamide; N,N,N′,N′-Tetracyclohexyl-3-oxapentanediamide; Calcium ionophore II; N,N,N′,N′-四[环己基]二甘醇酸二酰胺; N,N,N′,N′-四环己基-3-氧杂戊二酰胺; 钙离子载体 II

Database IDs

• CAS Number: 74267-27-9
• MDL Number: MFCD00043337
• Beilstein Number: 6491651
• PubChem SID: 162252445; 24852717
• PubChem CID: 194578

CALCULATED PROPERTIES

• Acid pKa: 18.774778
• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 5.5584173
• LogD (pH = 7.4): 5.5584173
• Log P: 5.5584173
• Molar Refractivity: 132.4697 cm^3
• Polarizability: 52.49157 Å^3
• Polar Surface Area: 49.85 Å^2
• Rotatable Bonds: 8
• 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
• Personal Protective Equipment: dust mask type N95 (US), Eyeshields, Gloves

Product Information

• Grade: Selectophore™
• Quality: function tested
• Empirical Formula (Hill Notation): C28H48N2O3

DETAILS

Sigma Aldrich - 21193

Application
Lipophilic ionophore for Ca2+-selective electrodes with detection limit in the sub-nanomolar range. Extremely efficient carrier of Ca2+-ions; induces a selectivity in membranes for Ca2+ over Mg2+ by a factor of about 104.
Suitable for intracellular calcium measurements.
General description
Visit our Sensor Applications portal to learn more.
Legal Information
Selectophore is a trademark of Sigma-Aldrich GmbH