N-heptyl-2-(3-{[heptyl(methyl)carbamoyl]methoxy}-2,2-dimethylpropoxy)-N-methylacetamide

• ChemBase ID: 155497
• Molecular Formular: C25H50N2O4
• Molecular Mass: 442.6755
• Monoisotopic Mass: 442.37705809
• SMILES: CCCCCCCN(C)C(=O)COCC(C)(C)COCC(=O)N(C)CCCCCCC
• Canonical SMILES: CCCCCCCN(C(=O)COCC(COCC(=O)N(CCCCCCC)C)(C)C)C
• InChI: InChI=1S/C25H50N2O4/c1-7-9-11-13-15-17-26(5)23(28)19-30-21-25(3,4)22-31-20-24(29)27(6)18-16-14-12-10-8-2/h7-22H2,1-6H3
• InChIKey: WAPYYUBRXJPGKE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-heptyl-2-(3-{[heptyl(methyl)carbamoyl]methoxy}-2,2-dimethylpropoxy)-N-methylacetamide
• IUPAC Traditional name: N-heptyl-2-(3-{[heptyl(methyl)carbamoyl]methoxy}-2,2-dimethylpropoxy)-N-methylacetamide
• Synonyms: ETH 149; N,N′-Diheptyl-N,N′,5,5-tetramethyl-3,7-dioxanonanediamide; Lithium ionophore I; N,N′-二庚基-N,N′,5,5-四甲基-3,7-二氧杂壬二酰胺; 锂离子载体 I

Database IDs

• CAS Number: 58821-96-8
• MDL Number: MFCD00042949
• Beilstein Number: 2062796
• PubChem SID: 24882240; 24896061; 162249635
• PubChem CID: 623298

CALCULATED PROPERTIES

• Acid pKa: 19.55353
• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 4.6612043
• LogD (pH = 7.4): 4.6612043
• Log P: 4.6612043
• Molar Refractivity: 128.4343 cm^3
• Polarizability: 50.573868 Å^3
• Polar Surface Area: 59.08 Å^2
• Rotatable Bonds: 20
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• German water hazard class: 3
• Personal Protective Equipment: Eyeshields, Gloves; Eyeshields, Gloves, half-mask respirator (US), multi-purpose combination respirator cartridge (US)
• Storage Temperature: 2-8°C

Product Information

• Grade: Selectophore™
• Suitability: suitable for function test
• Quality: function tested
• Empirical Formula (Hill Notation): C25H50N2O4

DETAILS

Sigma Aldrich - 62557

General description
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Other Notes
Neutral ionophor for liquid-membrane electrodes of high selectivity for lithium ion; 1,2
Legal Information
Selectophore is a trademark of Sigma-Aldrich GmbH