1-amino-3,6,9,12,15,18,21-heptaoxatricosane-1,23-diol

• ChemBase ID: 160362
• Molecular Formular: C16H35NO9
• Molecular Mass: 385.4504
• Monoisotopic Mass: 385.23118171
• SMILES: NC(COCCOCCOCCOCCOCCOCCOCCO)O
• Canonical SMILES: OCCOCCOCCOCCOCCOCCOCCOCC(O)N
• InChI: InChI=1S/C16H35NO9/c17-16(19)15-26-14-13-25-12-11-24-10-9-23-8-7-22-6-5-21-4-3-20-2-1-18/h16,18-19H,1-15,17H2
• InChIKey: YBEHUBYEUMMBEN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-amino-3,6,9,12,15,18,21-heptaoxatricosane-1,23-diol
• IUPAC Traditional name: 1-amino-3,6,9,12,15,18,21-heptaoxatricosane-1,23-diol
• Synonyms: 23-Amino-3,6,9,12,15,18,21-heptaoxatricosan-1-ol; 1-Aminooctaethylene Glycol

Database IDs

• CAS Number: 352439-37-3
• PubChem SID: 162254497
• PubChem CID: 71313327

CALCULATED PROPERTIES

• Acid pKa: 13.481057
• H Acceptors: 10
• H Donor: 3
• LogD (pH = 5.5): -4.808095
• LogD (pH = 7.4): -3.3028896
• Log P: -2.0086133
• Molar Refractivity: 94.5455 cm^3
• Polarizability: 37.98907 Å^3
• Polar Surface Area: 131.09 Å^2
• Rotatable Bonds: 22
• Lipinski's Rule of Five: true

DETAILS

Toronto Research Chemicals - A618700

A polyethyleneglycol (PEG) derivative used in the preparation and stabilization of biosensors.

REFERENCES

• Svedhem, S. et al.: J. Org. Chem., 66, 4494 (2001)