9-hexadecyl-1,7,11,17-tetraoxa-2,6,12,16-tetraazacycloicosane

• ChemBase ID: 157059
• Molecular Formular: C28H60N4O4
• Molecular Mass: 516.8004
• Monoisotopic Mass: 516.46145642
• SMILES: CCCCCCCCCCCCCCCCC1CONCCCNOCCCONCCCNOC1
• Canonical SMILES: CCCCCCCCCCCCCCCCC1CONCCCNOCCCONCCCNOC1
• InChI: InChI=1S/C28H60N4O4/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-19-28-26-35-31-22-16-20-29-33-24-18-25-34-30-21-17-23-32-36-27-28/h28-32H,2-27H2,1H3
• InChIKey: NQESDIIOYWZCLK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 9-hexadecyl-1,7,11,17-tetraoxa-2,6,12,16-tetraazacycloicosane
• IUPAC Traditional name: 9-hexadecyl-1,7,11,17-tetraoxa-2,6,12,16-tetraazacycloicosane
• Synonyms: 9-Hexadecyl-1,7,11,17-tetraoxa-2,6,12,16-tetraazacycloeicosane; Nitrate Ionophore VI; 9-十六烷基-1,7,11,17-四氧杂-2,6,12,16-四氮杂环二十烷; 硝酸根离子载体 VI

Database IDs

• CAS Number: 1196157-85-3
• MDL Number: MFCD16652520
• PubChem SID: 162251196
• PubChem CID: 71312396

CALCULATED PROPERTIES

• H Acceptors: 8
• H Donor: 4
• LogD (pH = 5.5): 4.9650826
• LogD (pH = 7.4): 6.1155543
• Log P: 6.1461544
• Molar Refractivity: 191.651 cm^3
• Polarizability: 60.448677 Å^3
• Polar Surface Area: 85.04 Å^2
• Rotatable Bonds: 15
• 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
• Storage Temperature: 2-8°C

Product Information

• Grade: Selectophore™
• Quality: function tested
• Empirical Formula (Hill Notation): C28H60N4O4

DETAILS

Sigma Aldrich - 07295

Components
Recommended Membrane Composition 5.2 wt% Nitrate ionophore VI (07295)47.1 wt% Dibutyl phthalate (80100) 0.6 wt% Tetraoctylammonium chloride (87991)47.1 wt% Poly(vinyl chloride) high molecular weight (81392)
Application
Detection limit: <200μg NO3-/L
Ion selectivity: logKpot(NO3/NO2):-1.2, logKpot(NO3/Cl):-2.5, logKpot(NO3/Br):-1.1, logKpot(NO3/HCO3):-3.2, logKpot(NO3/HPO4):-4.4, logKpot(NO3/SO4):-4.5
General description
New ionophore for online monitoring of nitrate obtains superior characteristics over all existing nitrate ionophores.
Visit our Sensor Applications portal to learn more.
Physical properties
Lipophilicity: log P = 8.3
Legal Information
Selectophore is a trademark of Sigma-Aldrich GmbH