3,7-Dihydro-1,3-Dimethyl-7-[2-(Octadecylamino)Ethyl]-1H-Purine-2,6-Dione
[CAS# 52943-51-8]

Identification

• Name: 3,7-Dihydro-1,3-Dimethyl-7-[2-(Octadecylamino)Ethyl]-1H-Purine-2,6-Dione
• Synonyms: 1,3-Dimethyl-7-[2-(Stearylamino)Ethyl]Xanthine; 7-(2-(Octadecylamino)Ethyl)Theophylline; Brn 1182856
• Molecular Formula: C₂₇H₄₉N₅O₂
• Molecular Weight: 475.72
• CAS Registry Number: 52943-51-8
• SMILES: C1=NC2=C([N]1CCNCCCCCCCCCCCCCCCCCC)C(N(C(N2C)=O)C)=O
• InChI: 1S/C27H49N5O2/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-28-21-22-32-23-29-25-24(32)26(33)31(3)27(34)30(25)2/h23,28H,4-22H2,1-3H3
• InChIKey: WXFAZRDCAIZMKF-UHFFFAOYSA-N

Properties

• Density: 1.073g/cm³ (Cal.)
• Boiling point: 621.296°C at 760 mmHg (Cal.)
• Flash point: 329.548°C (Cal.)