2-methyl-2-{[2-methyl-1-(octadecylamino)propan-2-yl]disulfanyl}-N-octadecylpropan-1-amine

• ChemBase ID: 81886
• Molecular Formular: C44H92N2S2
• Molecular Mass: 713.34468
• Monoisotopic Mass: 712.67019295
• SMILES: S(C(CNCCCCCCCCCCCCCCCCCC)(C)C)SC(CNCCCCCCCCCCCCCCCCCC)(C)C
• Canonical SMILES: CCCCCCCCCCCCCCCCCCNCC(SSC(CNCCCCCCCCCCCCCCCCCC)(C)C)(C)C
• InChI: InChI=1S/C44H92N2S2/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/h45-46H,7-42H2,1-6H3
• InChIKey: XPRDKOZGEVEHDT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD00219399
• PubChem SID: 162069005
• PubChem CID: 2777890

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): 10.502202
• LogD (pH = 7.4): 11.620727
• Log P: 16.956528
• Molar Refractivity: 227.1184 cm^3
• Polarizability: 91.17647 Å^3
• Polar Surface Area: 24.06 Å^2
• Rotatable Bonds: 41
• Lipinski's Rule of Five: false