4-heptyl-N-[(4-heptylphenyl)imino]benzen-1-imine oxide

• ChemBase ID: 137770
• Molecular Formular: C26H38N2O
• Molecular Mass: 394.59272
• Monoisotopic Mass: 394.29841385
• SMILES: CCCCCCCc1ccc(cc1)/N=[N+](/c1ccc(cc1)CCCCCCC)\[O-]
• Canonical SMILES: CCCCCCCc1ccc(cc1)/N=[N+](/c1ccc(cc1)CCCCCCC)\[O-]
• InChI: InChI=1S/C26H38N2O/c1-3-5-7-9-11-13-23-15-19-25(20-16-23)27-28(29)26-21-17-24(18-22-26)14-12-10-8-6-4-2/h15-22H,3-14H2,1-2H3
• InChIKey: QGBNLWGTPRDGLR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-heptyl-N-[(4-heptylphenyl)imino]benzen-1-imine oxide
• IUPAC Traditional name: 4-heptyl-N-[(4-heptylphenyl)imino]benzenimine oxide
• Synonyms: 4,4′-Diheptylazoxybenzene; 4,4′-二庚基氧化偶氮苯

Database IDs

• CAS Number: 37592-89-5
• MDL Number: MFCD00082565
• PubChem SID: 162232031; 24862705
• PubChem CID: 142174

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 9.27181
• LogD (pH = 7.4): 9.27181
• Log P: 9.27181
• Molar Refractivity: 126.4185 cm^3
• Polarizability: 47.708836 Å^3
• Polar Surface Area: 41.11 Å^2
• Rotatable Bonds: 14
• Lipinski's Rule of Five: false

PROPERTIES

Physical Property

• Apperance: liquid crystal (nematic)
• Flash Point: 113 °C; 235 °F

Safety Information

• German water hazard class: 3

Product Information

• Linear Formula: CH3(CH2)6C6H4N=N(O)C6H4(CH2)6CH3