3,6,9,12,15,18,21,24,27,30,33,36,39,42,45,48,51,54,57-nonadecaoxanonapentacontane-1,59-diamine

• ChemBase ID: 157267
• Molecular Formular: C40H84N2O19
• Molecular Mass: 897.09696
• Monoisotopic Mass: 896.56682848
• SMILES: C(COCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCN)N
• Canonical SMILES: NCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCN
• InChI: InChI=1S/C40H84N2O19/c41-1-3-43-5-7-45-9-11-47-13-15-49-17-19-51-21-23-53-25-27-55-29-31-57-33-35-59-37-39-61-40-38-60-36-34-58-32-30-56-28-26-54-24-22-52-20-18-50-16-14-48-12-10-46-8-6-44-4-2-42/h1-42H2
• InChIKey: PEPHTALHHSCONG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3,6,9,12,15,18,21,24,27,30,33,36,39,42,45,48,51,54,57-nonadecaoxanonapentacontane-1,59-diamine
• IUPAC Traditional name: 3,6,9,12,15,18,21,24,27,30,33,36,39,42,45,48,51,54,57-nonadecaoxanonapentacontane-1,59-diamine
• Synonyms: PEG-diamine (n=20); O,O′-Bis(2-aminoethyl)octadecaethylene glycol; PEG-二胺（聚合度为 20）; O,O′-双(2-氨乙基)十八乙二醇

Database IDs

• CAS Number: 892154-56-2
• MDL Number: MFCD06201002
• PubChem SID: 24845961; 162251404
• PubChem CID: 16211103

CALCULATED PROPERTIES

• H Acceptors: 21
• H Donor: 2
• LogD (pH = 5.5): -8.281185
• LogD (pH = 7.4): -6.3298087
• Log P: -2.3149774
• Molar Refractivity: 227.6951 cm^3
• Polarizability: 90.88674 Å^3
• Polar Surface Area: 227.41 Å^2
• Rotatable Bonds: 58
• Lipinski's Rule of Five: false

PROPERTIES

Safety Information

• German water hazard class: 3
• Personal Protective Equipment: Eyeshields, Gloves, type N95 (US), type P1 (EN143) respirator filter

Product Information

• Purity: ≥95% (oligomer purity)
• Empirical Formula (Hill Notation): C40H84N2O19