7-(4-{2-[4-({3,5-bis[(6-sulfanylhexyl)oxy]phenyl}methoxy)phenyl]propan-2-yl}phenoxy)heptanehydrazide

• ChemBase ID: 135703
• Molecular Formular: C41H60N2O5S2
• Molecular Mass: 725.0555
• Monoisotopic Mass: 724.39436503
• SMILES: CC(C)(c1ccc(cc1)OCCCCCCC(=O)NN)c1ccc(cc1)OCc1cc(cc(c1)OCCCCCCS)OCCCCCCS
• Canonical SMILES: SCCCCCCOc1cc(COc2ccc(cc2)C(c2ccc(cc2)OCCCCCCC(=O)NN)(C)C)cc(c1)OCCCCCCS
• InChI: InChI=1S/C41H60N2O5S2/c1-41(2,34-16-20-36(21-17-34)45-24-10-4-3-9-15-40(44)43-42)35-18-22-37(23-19-35)48-32-33-29-38(46-25-11-5-7-13-27-49)31-39(30-33)47-26-12-6-8-14-28-50/h16-23,29-31,49-50H,3-15,24-28,32,42H2,1-2H3,(H,43,44)
• InChIKey: ZJGIEYLKMWQVGF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 7-(4-{2-[4-({3,5-bis[(6-sulfanylhexyl)oxy]phenyl}methoxy)phenyl]propan-2-yl}phenoxy)heptanehydrazide
• IUPAC Traditional name: 7-(4-{2-[4-({3,5-bis[(6-sulfanylhexyl)oxy]phenyl}methoxy)phenyl]propan-2-yl}phenoxy)heptanehydrazide
• Synonyms: NanoTether BPA-HH; Heptanoic hydrazide Bisphenol A substituted 5-(Hydroxymethyl)-1,3-bis(6-mercaptohexyloxy)benzene; 庚酰肼双酚A取代的5-(羟甲基)-1,3-双(6-巯基己氧基)苯

Database IDs

• MDL Number: MFCD09038432
• PubChem SID: 162229976; 24885211
• PubChem CID: 16218282

CALCULATED PROPERTIES

• Acid pKa: 9.899158
• H Acceptors: 6
• H Donor: 4
• LogD (pH = 5.5): 10.032723
• LogD (pH = 7.4): 10.033985
• Log P: 10.035294
• Molar Refractivity: 223.4928 cm^3
• Polarizability: 83.25237 Å^3
• Polar Surface Area: 92.04 Å^2
• Rotatable Bonds: 27
• Lipinski's Rule of Five: false

PROPERTIES

Physical Property

• Flash Point: 110 °C; 230 °F
• Refractive Index: n20/D 1.5583

Product Information

• Purity: 95%
• Empirical Formula (Hill Notation): C41H60N2O5S2