[(pentamethylphenyl)methyl]tripropylphosphanium chloride

• ChemBase ID: 80957
• Molecular Formular: C21H38ClP
• Molecular Mass: 356.953181
• Monoisotopic Mass: 356.23996553
• SMILES: [P+](Cc1c(c(c(c(c1C)C)C)C)C)(CCC)(CCC)CCC.[Cl-]
• Canonical SMILES: CCC[P+](Cc1c(C)c(C)c(c(c1C)C)C)(CCC)CCC.[Cl-]
• InChI: InChI=1S/C21H38P.ClH/c1-9-12-22(13-10-2,14-11-3)15-21-19(7)17(5)16(4)18(6)20(21)8;/h9-15H2,1-8H3;1H/q+1;/p-1
• InChIKey: SPQPBYXKWFHRGO-UHFFFAOYSA-M

NAMES AND DATABASE IDS

Names

• IUPAC name: [(pentamethylphenyl)methyl]tripropylphosphanium chloride
• IUPAC Traditional name: [(pentamethylphenyl)methyl]tripropylphosphanium chloride
• Synonyms: (2,3,4,5,6-pentamethylbenzyl)(tripropyl)phosphonium chloride

Database IDs

• MDL Number: MFCD02682093
• PubChem SID: 162068076
• PubChem CID: 2776800

CALCULATED PROPERTIES

• LogD (pH = 7.4): 7.2061543
• Log P: 7.2061543
• Molar Refractivity: 105.2296 cm^3
• Polarizability: 40.730415 Å^3
• Polar Surface Area: 0.0 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: false
• H Acceptors: 0
• H Donor: 0
• LogD (pH = 5.5): 7.2061543