29-sulfanyl-3,6,9,12,15,18-hexaoxanonacosan-1-yl N-[2-(5-{2-oxo-hexahydro-1H-thieno[3,4-d]imidazolidin-4-yl}pentanamido)ethyl]carbamate

• ChemBase ID: 172778
• Molecular Formular: C36H68N4O10S2
• Molecular Mass: 781.07592
• Monoisotopic Mass: 780.4376864
• SMILES: SCCCCCCCCCCCOCCOCCOCCOCCOCCOCCOC(=O)NCCNC(=O)CCCCC1SCC2C1NC(=O)N2
• Canonical SMILES: SCCCCCCCCCCCOCCOCCOCCOCCOCCOCCOC(=O)NCCNC(=O)CCCCC1SCC2C1NC(=O)N2
• InChI: InChI=1S/C36H68N4O10S2/c41-33(13-9-8-12-32-34-31(30-52-32)39-35(42)40-34)37-14-15-38-36(43)50-28-27-49-26-25-48-24-23-47-22-21-46-20-19-45-18-17-44-16-10-6-4-2-1-3-5-7-11-29-51/h31-32,34,51H,1-30H2,(H,37,41)(H,38,43)(H2,39,40,42)
• InChIKey: BVKHXFPOEVZQKX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 29-sulfanyl-3,6,9,12,15,18-hexaoxanonacosan-1-yl N-[2-(5-{2-oxo-hexahydro-1H-thieno[3,4-d]imidazolidin-4-yl}pentanamido)ethyl]carbamate
• IUPAC Traditional name: 29-sulfanyl-3,6,9,12,15,18-hexaoxanonacosan-1-yl N-[2-(5-{2-oxo-hexahydrothieno[3,4-d]imidazolidin-4-yl}pentanamido)ethyl]carbamate
• Synonyms: N-[23-(9-Mercaptononyl)-3,6,9,12,15,18,21-Heptaoxatricosanyl]-N'-(biotinyl)ethylenediamine

Database IDs

• PubChem SID: 164228688
• PubChem CID: 45039706

CALCULATED PROPERTIES

• Acid pKa: 10.200591
• H Acceptors: 9
• H Donor: 5
• LogD (pH = 5.5): 3.3460197
• LogD (pH = 7.4): 3.345391
• Log P: 3.3460283
• Molar Refractivity: 206.0859 cm^3
• Polarizability: 81.4161 Å^3
• Polar Surface Area: 163.94 Å^2
• Rotatable Bonds: 38
• Lipinski's Rule of Five: false

PROPERTIES

Physical Property

• Solubility: Acetone; Chloroform; Dichloromethane; Methanol; Water

DETAILS

Toronto Research Chemicals - M254265

A biotinylated long chain alkanethiol suitable for self-assembly from solution onto gold surfaces. The control of surface functionality using these self-assembled monolayers (SAMs) makes the exploration of such interactions as protein recognition poss

REFERENCES

• For examples see G.M. Whitesides et al.: J. Am. Chem. Soc., 1991, 113, 12-20 ; 1998, 120,6548-6555 and Anal. Chem. 1999, 71, 777-790