2-[(dicyclohexylcarbamoyl)methoxy]-N,N-dioctadecylacetamide

• ChemBase ID: 158279
• Molecular Formular: C52H100N2O3
• Molecular Mass: 801.362
• Monoisotopic Mass: 800.77339507
• SMILES: CCCCCCCCCCCCCCCCCCN(CCCCCCCCCCCCCCCCCC)C(=O)COCC(=O)N(C1CCCCC1)C1CCCCC1
• Canonical SMILES: CCCCCCCCCCCCCCCCCCN(C(=O)COCC(=O)N(C1CCCCC1)C1CCCCC1)CCCCCCCCCCCCCCCCCC
• InChI: InChI=1S/C52H100N2O3/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-39-45-53(46-40-32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2)51(55)47-57-48-52(56)54(49-41-35-33-36-42-49)50-43-37-34-38-44-50/h49-50H,3-48H2,1-2H3
• InChIKey: CLLKVTAGSOWKHA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[(dicyclohexylcarbamoyl)methoxy]-N,N-dioctadecylacetamide
• IUPAC Traditional name: 2-[(dicyclohexylcarbamoyl)methoxy]-N,N-dioctadecylacetamide
• Synonyms: ETH 5234; N,N-Dicyclohexyl-N′,N′-dioctadecyl-3-oxapentanediamide; N,N-Dicyclohexyl-N′,N′-dioctadecyl-diglycolic diamide; Calcium ionophore IV; N,N-二环己基-N′,N′-双十八烷基-3-氧杂戊二酰胺; N,N-二环己基-N′,N′-双十八烷基-二甘醇二酰胺; 钙离子载体 IV

Database IDs

• CAS Number: 126572-74-5
• MDL Number: MFCD00213934
• PubChem SID: 24852718; 162252415
• PubChem CID: 601910

CALCULATED PROPERTIES

• Acid pKa: 18.809546
• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 17.055597
• LogD (pH = 7.4): 17.055597
• Log P: 17.055597
• Molar Refractivity: 247.0165 cm^3
• Polarizability: 98.22039 Å^3
• Polar Surface Area: 49.85 Å^2
• Rotatable Bonds: 40
• Lipinski's Rule of Five: false

PROPERTIES

Physical Property

• Melting Point: 50-53 °C

Safety Information

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

Product Information

• Grade: Selectophore™
• Quality: function tested
• Empirical Formula (Hill Notation): C52H100N2O3

DETAILS

Sigma Aldrich - 21198

General description
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Other Notes
Extremely lipophilic Ca2+-selective ionophore for chemical sensors of long lifetime; it induces selectivities for Ca over Mg, Na and K of 104, 106, and 108, respectively.1
Legal Information
Selectophore is a trademark of Sigma-Aldrich GmbH