N,N'-diheptyl-N'',N'''-dimethylbutanediamide

• ChemBase ID: 158372
• Molecular Formular: C20H40N2O2
• Molecular Mass: 340.5438
• Monoisotopic Mass: 340.30897853
• SMILES: CCCCCCCN(C)C(=O)CCC(=O)N(C)CCCCCCC
• Canonical SMILES: CCCCCCCN(C(=O)CCC(=O)N(CCCCCCC)C)C
• InChI: InChI=1S/C20H40N2O2/c1-5-7-9-11-13-17-21(3)19(23)15-16-20(24)22(4)18-14-12-10-8-6-2/h5-18H2,1-4H3
• InChIKey: CBEVANLIGJVSHZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N,N'-diheptyl-N'',N'''-dimethylbutanediamide
• IUPAC Traditional name: N,N'-diheptyl-N'',N'''-dimethylbutanediamide
• Synonyms: ETH 1117; Magnesium-ligand; N,N′-Diheptyl-N,N′-dimethyl-1,4-butanediamide; Magnesium ionophore I; N,N′-二庚基-N,N′-二甲基-1,4-丁二酰胺; 镁配体; 镁离子载体 I

Database IDs

• CAS Number: 75513-72-3
• MDL Number: MFCD00043110
• Beilstein Number: 6408855
• PubChem SID: 162252508; 24882350
• PubChem CID: 611332

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 4.1975455
• LogD (pH = 7.4): 4.197546
• Log P: 4.197546
• Molar Refractivity: 102.1214 cm^3
• Polarizability: 39.9835 Å^3
• Polar Surface Area: 40.62 Å^2
• Rotatable Bonds: 15
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

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

Product Information

• Grade: Selectophore™
• Quality: function tested
• Empirical Formula (Hill Notation): C20H40N2O2

DETAILS

Sigma Aldrich - 63082

General description
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Other Notes
Neutral synthetic ionophore for Mg2+-selective microelectrodes.; The selectivities as compared to Na+, K+, Ca2+ are sufficient for intracellular measurement of magnesium ion activities: F. Lanter, D. Erne, D. Ammann, W. Simon1; Magnesium-selective ionophore for solvent polymeric membrane electrodes2
Legal Information
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