N-heptyl-3-(3-{2-[heptyl(methyl)carbamoyl]ethoxy}-2,2-dimethylpropoxy)-N-methylpropanamide

• ChemBase ID: 156610
• Molecular Formular: C27H54N2O4
• Molecular Mass: 470.72866
• Monoisotopic Mass: 470.40835822
• SMILES: CCCCCCCN(C)C(=O)CCOCC(C)(C)COCCC(=O)N(C)CCCCCCC
• Canonical SMILES: CCCCCCCN(C(=O)CCOCC(COCCC(=O)N(CCCCCCC)C)(C)C)C
• InChI: InChI=1S/C27H54N2O4/c1-7-9-11-13-15-19-28(5)25(30)17-21-32-23-27(3,4)24-33-22-18-26(31)29(6)20-16-14-12-10-8-2/h7-24H2,1-6H3
• InChIKey: UZKSGXIBTHOXEO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-heptyl-3-(3-{2-[heptyl(methyl)carbamoyl]ethoxy}-2,2-dimethylpropoxy)-N-methylpropanamide
• IUPAC Traditional name: N-heptyl-3-(3-{2-[heptyl(methyl)carbamoyl]ethoxy}-2,2-dimethylpropoxy)-N-methylpropanamide
• Synonyms: ETH 295; N,N′-Diheptyl-N,N′,6,6-tetramethyl-4,8-dioxaundecanediamide; Uranyl ionophore I; N,N′-二庚基-N,N′,6,6-四甲基-4,8-二氧杂十一烷二酰胺; 铀酰离子载体 I

Database IDs

• CAS Number: 69844-41-3
• MDL Number: MFCD00467081
• Beilstein Number: 2305577
• PubChem SID: 162250747; 24889954
• PubChem CID: 542060

CALCULATED PROPERTIES

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 5.1352296
• LogD (pH = 7.4): 5.13523
• Log P: 5.13523
• Molar Refractivity: 137.8331 cm^3
• Polarizability: 54.25693 Å^3
• Polar Surface Area: 59.08 Å^2
• Rotatable Bonds: 22
• Lipinski's Rule of Five: false

PROPERTIES

Safety Information

• German water hazard class: 3
• Personal Protective Equipment: Eyeshields, Gloves

Product Information

• Grade: Selectophore™
• Empirical Formula (Hill Notation): C27H54N2O4

DETAILS

Sigma Aldrich - 94265

General description
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Other Notes
Ionophore employed in electrodes for the detn. of uranyl1,2,3
Legal Information
Selectophore is a trademark of Sigma-Aldrich GmbH