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

• ChemBase ID: 156438
• Molecular Formular: C12H28N4O4
• Molecular Mass: 292.37512
• Monoisotopic Mass: 292.2110554
• SMILES: C1CNOCCCONCCCNOCCCONC1
• Canonical SMILES: C1CONCCCNOCCCONCCCNOC1
• InChI: InChI=1S/C12H28N4O4/c1-5-13-17-9-3-11-19-15-7-2-8-16-20-12-4-10-18-14-6-1/h13-16H,1-12H2
• InChIKey: CIUIUEVECAVHDL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1,7,11,17-tetraoxa-2,6,12,16-tetraazacycloicosane
• IUPAC Traditional name: 1,7,11,17-tetraoxa-2,6,12,16-tetraazacycloicosane
• Synonyms: 1,6,10,15-Tetraoxa-2,5,11,14-tetraazacyclooctodecane; 1,7,11,17-Tetraoxa-2,6,12,16-tetraazacycloeicosane; Nitrate Ionophore III; 1,6,10,15-四氧杂-2,5,11,14-四氮杂环十八烷; 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 III

Database IDs

• CAS Number: 235093-03-5
• MDL Number: MFCD10567347
• PubChem SID: 162250576
• PubChem CID: 397948

CALCULATED PROPERTIES

• H Acceptors: 8
• H Donor: 4
• LogD (pH = 5.5): -2.1553311
• LogD (pH = 7.4): -1.0310723
• Log P: -1.0016992
• Molar Refractivity: 118.2196 cm^3
• Polarizability: 31.01121 Å^3
• Polar Surface Area: 85.04 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• German water hazard class: 3
• Personal Protective Equipment: Eyeshields, Gloves
• Storage Temperature: -20°C

Product Information

• Grade: Selectophore™
• Quality: function tested
• Empirical Formula (Hill Notation): C12H28N4O4

DETAILS

Sigma Aldrich - 08039

General description
Visit our Sensor Applications portal to learn more.
Other Notes
Ionophore for assaying NO3- in environmental and food samples1
Legal Information
Licensed from "The Robert Gordon University", EU Patent EP1393053 and foreign equivalents apply
Selectophore is a trademark of Sigma-Aldrich GmbH