3-tert-butyl-1-[2,2-dichloro-1-(triphenylphosphaniumyl)ethenyl]urea chloride

• ChemBase ID: 85218
• Molecular Formular: C25H26Cl3N2OP
• Molecular Mass: 507.819501
• Monoisotopic Mass: 506.08483313
• SMILES: N(C(=C(Cl)Cl)[P+](c1ccccc1)(c1ccccc1)c1ccccc1)C(=O)NC(C)(C)C.[Cl-]
• Canonical SMILES: ClC(=C([P+](c1ccccc1)(c1ccccc1)c1ccccc1)NC(=O)NC(C)(C)C)Cl.[Cl-]
• InChI: InChI=1S/C25H25Cl2N2OP.ClH/c1-25(2,3)29-24(30)28-23(22(26)27)31(19-13-7-4-8-14-19,20-15-9-5-10-16-20)21-17-11-6-12-18-21;/h4-18H,1-3H3,(H-,28,29,30);1H
• InChIKey: SUUWGZWKEMMPIO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-tert-butyl-1-[2,2-dichloro-1-(triphenylphosphaniumyl)ethenyl]urea chloride
• IUPAC Traditional name: 3-tert-butyl-1-[2,2-dichloro-1-(triphenylphosphaniumyl)ethenyl]urea chloride
• Synonyms: (1-{[(tert-butylamino)carbonyl]amino}-2,2-dichlorovinyl)(triphenyl)phosphonium chloride

Database IDs

• MDL Number: MFCD00181856
• PubChem SID: 162072334
• PubChem CID: 2795227

CALCULATED PROPERTIES

• Acid pKa: 11.268586
• H Acceptors: 1
• H Donor: 2
• LogD (pH = 5.5): 6.0830746
• LogD (pH = 7.4): 6.083023
• Log P: 6.083075
• Molar Refractivity: 151.1702 cm^3
• Polarizability: 51.146988 Å^3
• Polar Surface Area: 41.13 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: false