7,16-bis(decyl)-1,4,10,13-tetraoxa-7,16-diazacyclooctadecane

• ChemBase ID: 153084
• Molecular Formular: C32H66N2O4
• Molecular Mass: 542.87744
• Monoisotopic Mass: 542.5022586
• SMILES: CCCCCCCCCCN1CCOCCOCCN(CCOCCOCC1)CCCCCCCCCC
• Canonical SMILES: CCCCCCCCCCN1CCOCCOCCN(CCOCCOCC1)CCCCCCCCCC
• InChI: InChI=1S/C32H66N2O4/c1-3-5-7-9-11-13-15-17-19-33-21-25-35-29-31-37-27-23-34(24-28-38-32-30-36-26-22-33)20-18-16-14-12-10-8-6-4-2/h3-32H2,1-2H3
• InChIKey: WUHOJKXEIIYUSL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 7,16-bis(decyl)-1,4,10,13-tetraoxa-7,16-diazacyclooctadecane
• IUPAC Traditional name: 7,16-bis(decyl)-1,4,10,13-tetraoxa-7,16-diazacyclooctadecane
• Synonyms: 1,10-Didecyl-1,10-diaza-18-crown-6; 7,16-Didecyl-1,4,10,13-tetraoxa-7,16-diaza-cyclooctadecane; 1,10-二癸基-1,10-二氮杂-18-冠-6; 7,16-二癸基-1,4,10,13-四氧杂-7,16-二氮杂-环十八烷

Database IDs

• CAS Number: 79495-97-9
• EC Number: 279-168-4
• MDL Number: MFCD00040451
• Beilstein Number: 4715084
• PubChem SID: 162247224; 24862775
• PubChem CID: 72806

CALCULATED PROPERTIES

• H Acceptors: 6
• H Donor: 0
• LogD (pH = 5.5): 2.4194245
• LogD (pH = 7.4): 5.9642215
• Log P: 7.832009
• Molar Refractivity: 163.1714 cm^3
• Polarizability: 64.77245 Å^3
• Polar Surface Area: 43.4 Å^2
• Rotatable Bonds: 18
• Lipinski's Rule of Five: false

PROPERTIES

Physical Property

• Melting Point: 38-41 °C

Safety Information

• German water hazard class: 3
• Personal Protective Equipment: Eyeshields, Gloves, type N95 (US), type P1 (EN143) respirator filter

Product Information

• Purity: ≥98.0%
• Empirical Formula (Hill Notation): C32H66N2O4

DETAILS

Sigma Aldrich - 36760

Packaging
1 g in glass bottle