2-methyl-2-{[2-methyl-1-(octadecylimino)propan-2-yl]disulfanyl}-N-octadecylpropan-1-imine

• ChemBase ID: 81887
• Molecular Formular: C44H88N2S2
• Molecular Mass: 709.31292
• Monoisotopic Mass: 708.63889283
• SMILES: S(C(/C=N/CCCCCCCCCCCCCCCCCC)(C)C)SC(/C=N/CCCCCCCCCCCCCCCCCC)(C)C
• Canonical SMILES: CCCCCCCCCCCCCCCCCC/N=C/C(SSC(/C=N/CCCCCCCCCCCCCCCCCC)(C)C)(C)C
• InChI: InChI=1S/C44H88N2S2/c1-7-9-11-13-15-17-19-21-23-25-27-29-31-33-35-37-39-45-41-43(3,4)47-48-44(5,6)42-46-40-38-36-34-32-30-28-26-24-22-20-18-16-14-12-10-8-2/h41-42H,7-40H2,1-6H3
• InChIKey: LUZHNJMQSFYZFO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-methyl-2-{[2-methyl-1-(octadecylimino)propan-2-yl]disulfanyl}-N-octadecylpropan-1-imine
• IUPAC Traditional name: 2-methyl-2-{[2-methyl-1-(octadecylimino)propan-2-yl]disulfanyl}-N-octadecylpropan-1-imine
• Synonyms: N1-(2-{[1,1-dimethyl-2-(octadecylimino)ethyl]dithio}-2-methylpropylidene)octadecan-1-amine

Database IDs

• MDL Number: MFCD00219402
• PubChem SID: 162069006
• PubChem CID: 2777891

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 13.200907
• LogD (pH = 7.4): 16.57619
• Log P: 17.4055
• Molar Refractivity: 226.196 cm^3
• Polarizability: 89.547104 Å^3
• Polar Surface Area: 24.72 Å^2
• Rotatable Bonds: 39
• Lipinski's Rule of Five: false