N-heptyl-N'-(8-{2-[heptyl(methyl)carbamoyl]-2-methylacetamido}octyl)-N'',2-dimethylpropanediamide

• ChemBase ID: 158345
• Molecular Formular: C32H62N4O4
• Molecular Mass: 566.85908
• Monoisotopic Mass: 566.47710648
• SMILES: CCCCCCCN(C)C(=O)C(C)C(=O)NCCCCCCCCNC(=O)C(C)C(=O)N(C)CCCCCCC
• Canonical SMILES: CCCCCCCN(C(=O)C(C(=O)NCCCCCCCCNC(=O)C(C(=O)N(CCCCCCC)C)C)C)C
• InChI: InChI=1S/C32H62N4O4/c1-7-9-11-17-21-25-35(5)31(39)27(3)29(37)33-23-19-15-13-14-16-20-24-34-30(38)28(4)32(40)36(6)26-22-18-12-10-8-2/h27-28H,7-26H2,1-6H3,(H,33,37)(H,34,38)
• InChIKey: UTFJQHTUZRJEKD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-heptyl-N'-(8-{2-[heptyl(methyl)carbamoyl]-2-methylacetamido}octyl)-N'',2-dimethylpropanediamide
• IUPAC Traditional name: N-heptyl-N'-(8-{2-[heptyl(methyl)carbamoyl]-2-methylacetamido}octyl)-N'',2-dimethylpropanediamide
• Synonyms: ETH 5214; N,N′′-Octamethylene-bis(N′-heptyl-N′-methyl-methylmalonamide; Magnesium ionophore II; N,N′′-亚辛基双(N′-庚基-N′-甲基-甲基丙二酰胺); 镁离子载体 II

Database IDs

• CAS Number: 119110-37-1
• MDL Number: MFCD00144714
• Beilstein Number: 6018631
• PubChem SID: 24882352; 162252481
• PubChem CID: 195294

CALCULATED PROPERTIES

• Acid pKa: 12.799988
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 6.0373063
• LogD (pH = 7.4): 6.0373044
• Log P: 6.0373063
• Molar Refractivity: 165.0918 cm^3
• Polarizability: 64.49906 Å^3
• Polar Surface Area: 98.82 Å^2
• Rotatable Bonds: 25
• Lipinski's Rule of Five: false

PROPERTIES

Physical Property

• Melting Point: 63-65 °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): C32H62N4O4

DETAILS

Sigma Aldrich - 63083

General description
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Other Notes
New synthetic neutral ionophore for magnesium. Assay of Mg2+-activity in intracellular liquids with microelectrodes based on Magnesium Ionophore II1
Legal Information
Selectophore is a trademark of Sigma-Aldrich GmbH