N-heptyl-N'-(8-{2-[heptyl(methyl)carbamoyl]acetamido}octyl)-N''-methylpropanediamide

• ChemBase ID: 158388
• Molecular Formular: C30H58N4O4
• Molecular Mass: 538.80592
• Monoisotopic Mass: 538.44580636
• SMILES: CCCCCCCN(C)C(=O)CC(=O)NCCCCCCCCNC(=O)CC(=O)N(C)CCCCCCC
• Canonical SMILES: CCCCCCCN(C(=O)CC(=O)NCCCCCCCCNC(=O)CC(=O)N(CCCCCCC)C)C
• InChI: InChI=1S/C30H58N4O4/c1-5-7-9-15-19-23-33(3)29(37)25-27(35)31-21-17-13-11-12-14-18-22-32-28(36)26-30(38)34(4)24-20-16-10-8-6-2/h5-26H2,1-4H3,(H,31,35)(H,32,36)
• InChIKey: MXMJPDBVBJZBCA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-heptyl-N'-(8-{2-[heptyl(methyl)carbamoyl]acetamido}octyl)-N''-methylpropanediamide
• IUPAC Traditional name: N-heptyl-N'-(8-{2-[heptyl(methyl)carbamoyl]acetamido}octyl)-N''-methylpropanediamide
• Synonyms: ETH 4030; N,N′′-Octamethylene-bis(N′-heptyl-N′-methylmalonamide); Magnesium ionophore III; N,N′′-亚辛基双(N′-庚基-N′-甲基丙二酰胺); 镁离子载体 III

Database IDs

• CAS Number: 119110-38-2
• MDL Number: MFCD00144715
• Beilstein Number: 6016307
• PubChem SID: 162252524; 24882356
• PubChem CID: 541679

CALCULATED PROPERTIES

• Acid pKa: 12.3770075
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 4.9513335
• LogD (pH = 7.4): 4.9513288
• Log P: 4.9513335
• Molar Refractivity: 155.9428 cm^3
• Polarizability: 60.81752 Å^3
• Polar Surface Area: 98.82 Å^2
• Rotatable Bonds: 25
• Lipinski's Rule of Five: false

PROPERTIES

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): C30H58N4O4

DETAILS

Sigma Aldrich - 63086

General description
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Other Notes
Ionophore used in solvent polymeric membrane electrodes for the assay of Mg2+ activities in blood serum1,2
Legal Information
Selectophore is a trademark of Sigma-Aldrich GmbH