2-{2-[(dioctadecylcarbamoyl)methoxy]ethoxy}-N,N-dipropylacetamide

• ChemBase ID: 133012
• Molecular Formular: C48H96N2O4
• Molecular Mass: 765.28684
• Monoisotopic Mass: 764.73700956
• SMILES: CCCCCCCCCCCCCCCCCCN(CCCCCCCCCCCCCCCCCC)C(=O)COCCOCC(=O)N(CCC)CCC
• Canonical SMILES: CCCN(C(=O)COCCOCC(=O)N(CCCCCCCCCCCCCCCCCC)CCCCCCCCCCCCCCCCCC)CCC
• InChI: InChI=1S/C48H96N2O4/c1-5-9-11-13-15-17-19-21-23-25-27-29-31-33-35-37-41-50(48(52)46-54-44-43-53-45-47(51)49(39-7-3)40-8-4)42-38-36-34-32-30-28-26-24-22-20-18-16-14-12-10-6-2/h5-46H2,1-4H3
• InChIKey: UKLVPVPGVSSSIB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-{2-[(dioctadecylcarbamoyl)methoxy]ethoxy}-N,N-dipropylacetamide
• IUPAC Traditional name: 2-{2-[(dioctadecylcarbamoyl)methoxy]ethoxy}-N,N-dipropylacetamide
• Synonyms: N,N-Dioctadecyl-N′,N′-dipropyl-3,6-dioxaoctanediamide; ETH 322; ETH 332; Lead ionophore I; N,N-双十八烷基-N′,N′-二丙基-3,6-二氧杂辛二酰胺; 铅离子载体 I

Database IDs

• CAS Number: 72469-41-1
• MDL Number: MFCD00144579
• Beilstein Number: 2494396
• PubChem SID: 162227289; 24848860
• PubChem CID: 604093

CALCULATED PROPERTIES

• Acid pKa: 19.519087
• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 15.168741
• LogD (pH = 7.4): 15.168741
• Log P: 15.168741
• Molar Refractivity: 234.5768 cm^3
• Polarizability: 92.97861 Å^3
• Polar Surface Area: 59.08 Å^2
• Rotatable Bonds: 45
• Lipinski's Rule of Five: false

PROPERTIES

Physical Property

• Flash Point: 24.8 °F; 25 °F; -4 °C

Safety Information

• European Hazard Symbols: Flammable (F); Nature polluting (N); Harmful (Xn)
• UN Number: 1206
• German water hazard class: 3
• Hazard Class: 3
• Packing Group: 2
• Risk Statements: 11; 11-38-50/53-65-67
• Safety Statements: 16-61-62; 9-16-23-24/25-33
• GHS Pictograms: GHS02; GHS07; GHS08; GHS09
• GHS Signal Word: Danger
• GHS Hazard statements: H225-H304-H315-H336-H410
• GHS Precautionary statements: P210-P261-P273-P301 + P310-P331-P501
• RID/ADR: UN 1206 3/PG 2
• Storage Temperature: 2-8°C

Product Information

• Grade: Selectophore™
• Empirical Formula (Hill Notation): C48H96N2O4

DETAILS

Sigma Aldrich - 15333

General description
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Other Notes
Selective, lipophilic ionophore for lead used in solvent polymeric membrane electrodes1
Physical form
solution in 0.5 mL heptane
Legal Information
Selectophore is a trademark of Sigma-Aldrich GmbH