7,16-dibenzyl-1,4,10,13-tetraoxa-7,16-diazacyclooctadecane

• ChemBase ID: 149004
• Molecular Formular: C26H38N2O4
• Molecular Mass: 442.59092
• Monoisotopic Mass: 442.28315771
• SMILES: c1ccc(cc1)CN1CCOCCOCCN(CCOCCOCC1)Cc1ccccc1
• Canonical SMILES: O1CCOCCN(CCOCCOCCN(CC1)Cc1ccccc1)Cc1ccccc1
• InChI: InChI=1S/C26H38N2O4/c1-3-7-25(8-4-1)23-27-11-15-29-19-21-31-17-13-28(24-26-9-5-2-6-10-26)14-18-32-22-20-30-16-12-27/h1-10H,11-24H2
• InChIKey: WAHZGOBRKWVALN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 7,16-dibenzyl-1,4,10,13-tetraoxa-7,16-diazacyclooctadecane
• IUPAC Traditional name: 7,16-dibenzyl-1,4,10,13-tetraoxa-7,16-diazacyclooctadecane
• Synonyms: 7,16-Dibenzyl-1,4,10,13-tetraoxa-7,16-diazacyclooctadecane; Mercury ionophore I; 1,10-Dibenzyl-1,10-diaza-18-crown-6; N,N′-Dibenzyl-4,13-diaza-18-crown-6; 7,16-Dibenzyl-1,4,10,13-tetraoxa-7,16-diazacyclooctadecane; 7,16-二苄基-1,4,10,13-四氧-7,16-二氮环十八烷; 汞离子载体 I; 1,10-二苄基-1,10-二氮杂-18-冠-6; N,N′-二苄基-4,13-二氮杂-18-冠-6-醚; 7,16-二苄基-1,4,10,13-四氧-7,16-二氮环十八烷

Database IDs

• CAS Number: 69703-25-9
• MDL Number: MFCD00010831
• Beilstein Number: 1044804
• PubChem SID: 162243173; 24857732; 24864344
• PubChem CID: 3308751

CALCULATED PROPERTIES

• H Acceptors: 6
• H Donor: 0
• LogD (pH = 5.5): -0.99658465
• LogD (pH = 7.4): 2.3932352
• Log P: 3.2983332
• Molar Refractivity: 129.4374 cm^3
• Polarizability: 50.799786 Å^3
• Polar Surface Area: 43.4 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 80-83 °C(lit.)

Safety Information

• European Hazard Symbols: Irritant (Xi)
• German water hazard class: 3
• Risk Statements: 36/37/38
• Safety Statements: 26-36
• GHS Pictograms: GHS07
• GHS Signal Word: Warning
• GHS Hazard statements: H315-H319-H335
• GHS Precautionary statements: P261-P305 + P351 + P338
• Personal Protective Equipment: dust mask type N95 (US), Eyeshields, Gloves

Product Information

• Purity: 97%
• Grade: Selectophore™
• Empirical Formula (Hill Notation): C26H38N2O4

DETAILS

Sigma Aldrich - 294721

Packaging
1 g in glass bottle

Sigma Aldrich - 39075

General description
Visit our Sensor Applications portal to learn more.
Other Notes
Highly selective ionophore for Hg2+,1
Legal Information
Selectophore is a trademark of Sigma-Aldrich GmbH