bis({3-[1-(triphenylmethyl)-1H-imidazol-4-yl]propyl}amino) oxalate

• ChemBase ID: 811157
• Molecular Formular: C52H48N6O4
• Molecular Mass: 820.97532
• Monoisotopic Mass: 820.37370405
• SMILES: O(C(=O)C(=O)ONCCCc1ncn(c1)C(c1ccccc1)(c1ccccc1)c1ccccc1)NCCCc1ncn(c1)C(c1ccccc1)(c1ccccc1)c1ccccc1
• Canonical SMILES: O=C(C(=O)ONCCCc1ncn(c1)C(c1ccccc1)(c1ccccc1)c1ccccc1)ONCCCc1ncn(c1)C(c1ccccc1)(c1ccccc1)c1ccccc1
• InChI: InChI=1S/C52H48N6O4/c59-49(61-55-35-19-33-47-37-57(39-53-47)51(41-21-7-1-8-22-41,42-23-9-2-10-24-42)43-25-11-3-12-26-43)50(60)62-56-36-20-34-48-38-58(40-54-48)52(44-27-13-4-14-28-44,45-29-15-5-16-30-45)46-31-17-6-18-32-46/h1-18,21-32,37-40,55-56H,19-20,33-36H2
• InChIKey: RKRAFIZVHMTJGE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: bis({3-[1-(triphenylmethyl)-1H-imidazol-4-yl]propyl}amino) oxalate
• IUPAC Traditional name: bis({3-[1-(triphenylmethyl)imidazol-4-yl]propyl}amino) oxalate
• Synonyms: 3-(1-TRITYL-1H-IMIDAZOL-4-YL)-PROPYLAMINE OXALATE

CALCULATED PROPERTIES

• H Acceptors: 6
• H Donor: 2
• LogD (pH = 5.5): 9.630184
• LogD (pH = 7.4): 11.013729
• Log P: 11.089313
• Molar Refractivity: 264.6996 cm^3
• Polarizability: 93.81787 Å^3
• Polar Surface Area: 112.3 Å^2
• Rotatable Bonds: 21
• Lipinski's Rule of Five: false

PROPERTIES

Product Information

• Purity: 98%