4-(hexyloxy)-N-{[4-(hexyloxy)phenyl]imino}benzen-1-imine oxide

• ChemBase ID: 295683
• Molecular Formular: C24H34N2O3
• Molecular Mass: 398.53836
• Monoisotopic Mass: 398.25694296
• SMILES: CCCCCCOc1ccc(cc1)/N=[N+](/c1ccc(cc1)OCCCCCC)\[O-]
• Canonical SMILES: CCCCCCOc1ccc(cc1)/N=[N+](/c1ccc(cc1)OCCCCCC)\[O-]
• InChI: InChI=1S/C24H34N2O3/c1-3-5-7-9-19-28-23-15-11-21(12-16-23)25-26(27)22-13-17-24(18-14-22)29-20-10-8-6-4-2/h11-18H,3-10,19-20H2,1-2H3
• InChIKey: GWRSINRMEBHRIO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-(hexyloxy)-N-{[4-(hexyloxy)phenyl]imino}benzen-1-imine oxide
• IUPAC Traditional name: 4-(hexyloxy)-N-{[4-(hexyloxy)phenyl]imino}benzenimine oxide
• Synonyms: 4,4'-Bis(n-hexyloxy)azoxybenzene; 4,4'-二(正己氧基)氧化偶氮苯

Database IDs

• CAS Number: 2587-42-0
• MDL Number: MFCD00043672
• PubChem SID: 180681214
• PubChem CID: 75756

CALCULATED PROPERTIES

• Acid pKa: 3.7544022
• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 7.867923
• LogD (pH = 7.4): 7.875484
• Log P: 5.8519797
• Molar Refractivity: 120.2017 cm^3
• Polarizability: 45.485306 Å^3
• Polar Surface Area: 56.89 Å^2
• Rotatable Bonds: 14
• Lipinski's Rule of Five: false

PROPERTIES

Safety Information

• TSCA Listed: 是

Product Information

• Purity: 98%