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

• ChemBase ID: 162160
• Molecular Formular: C16H36N2O7
• Molecular Mass: 368.46624
• Monoisotopic Mass: 368.2522515
• SMILES: C(COCCOCCOCCOCCOCCN)OCCOCCN
• Canonical SMILES: NCCOCCOCCOCCOCCOCCOCCOCCN
• InChI: InChI=1S/C16H36N2O7/c17-1-3-19-5-7-21-9-11-23-13-15-25-16-14-24-12-10-22-8-6-20-4-2-18/h1-18H2
• InChIKey: MWECBIRKDAZDRL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3,6,9,12,15,18,21-heptaoxatricosane-1,23-diamine
• IUPAC Traditional name: 3,6,9,12,15,18,21-heptaoxatricosane-1,23-diamine
• Synonyms: 3,6,9,12,15,18,21-Heptaoxatricosane-1,23-diamine; α,ω-BIs(amino)-octaethylene Glycol; O,O′-Bis(2-aminoethyl)hexaethylene Glycol

Database IDs

• CAS Number: 332941-25-0
• PubChem SID: 162256295
• PubChem CID: 51340910

CALCULATED PROPERTIES

• H Acceptors: 9
• H Donor: 2
• LogD (pH = 5.5): -7.717479
• LogD (pH = 7.4): -5.766103
• Log P: -1.7512712
• Molar Refractivity: 95.1731 cm^3
• Polarizability: 38.176483 Å^3
• Polar Surface Area: 116.65 Å^2
• Rotatable Bonds: 22
• Lipinski's Rule of Five: true

DETAILS

Toronto Research Chemicals - B403250

A polyethyleneglycol (PEG) derivative used as a reagent in the preparation biotinylated spacers present in glucose-transporter probes.

REFERENCES

• Hashimoto, M. et al.: ChemBioChem, 2, 52 (2001)