2-[2,2-bis({[heptyl(methyl)carbamoyl]methoxy}methyl)butoxy]-N-heptyl-N-methylacetamide

• ChemBase ID: 158392
• Molecular Formular: C36H71N3O6
• Molecular Mass: 641.96544
• Monoisotopic Mass: 641.53428701
• SMILES: CCCCCCCN(C)C(=O)COCC(CC)(COCC(=O)N(C)CCCCCCC)COCC(=O)N(C)CCCCCCC
• Canonical SMILES: CCCCCCCN(C(=O)COCC(COCC(=O)N(CCCCCCC)C)(COCC(=O)N(CCCCCCC)C)CC)C
• InChI: InChI=1S/C36H71N3O6/c1-8-12-15-18-21-24-37(5)33(40)27-43-30-36(11-4,31-44-28-34(41)38(6)25-22-19-16-13-9-2)32-45-29-35(42)39(7)26-23-20-17-14-10-3/h8-32H2,1-7H3
• InChIKey: PMECOBBGCPFYPP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[2,2-bis({[heptyl(methyl)carbamoyl]methoxy}methyl)butoxy]-N-heptyl-N-methylacetamide
• IUPAC Traditional name: 2-[2,2-bis({[heptyl(methyl)carbamoyl]methoxy}methyl)butoxy]-N-heptyl-N-methylacetamide
• Synonyms: ETH 227; N,N′,N′′-Triheptyl-N,N′,N′′-trimethyl-4,4′,4′′-propylidynetris(3-oxabutyramide); Sodium ionophore I; N,N′,N′′-三庚基-N,N′,N′′-三甲基-4,4′,4′′-次丙基三(3-氧杂丁酰胺); 钠离子载体 I

Database IDs

• CAS Number: 61183-76-4
• EC Number: 262-643-5
• MDL Number: MFCD00042950
• PubChem SID: 24886286; 162252528
• PubChem CID: 173784

CALCULATED PROPERTIES

• Acid pKa: 19.377354
• H Acceptors: 6
• H Donor: 0
• LogD (pH = 5.5): 6.2441263
• LogD (pH = 7.4): 6.2441263
• Log P: 6.2441263
• Molar Refractivity: 184.938 cm^3
• Polarizability: 72.73584 Å^3
• Polar Surface Area: 88.62 Å^2
• Rotatable Bonds: 31
• Lipinski's Rule of Five: false

PROPERTIES

Safety Information

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

Product Information

• Grade: Selectophore™
• Quality: function tested
• Empirical Formula (Hill Notation): C36H71N3O6

DETAILS

Sigma Aldrich - 71732

General description
Visit our Sensor Applications portal to learn more.
Other Notes
Neutral ionophore for liquid-membrane electrodes of high selectivity for Na+:; R.A. Steiner, M. Oehme, D. Ammann, W. Simon,1,2.
Legal Information
Selectophore is a trademark of Sigma-Aldrich GmbH