tributyl[(4-cyanophenyl)methyl]phosphanium bromide

• ChemBase ID: 80855
• Molecular Formular: C20H33BrNP
• Molecular Mass: 398.360481
• Monoisotopic Mass: 397.15339869
• SMILES: N#Cc1ccc(cc1)C[P+](CCCC)(CCCC)CCCC.[Br-]
• Canonical SMILES: CCCC[P+](Cc1ccc(cc1)C#N)(CCCC)CCCC.[Br-]
• InChI: InChI=1S/C20H33NP.BrH/c1-4-7-14-22(15-8-5-2,16-9-6-3)18-20-12-10-19(17-21)11-13-20;/h10-13H,4-9,14-16,18H2,1-3H3;1H/q+1;/p-1
• InChIKey: WZJXHMOAONNTER-UHFFFAOYSA-M

NAMES AND DATABASE IDS

Names

• IUPAC name: tributyl[(4-cyanophenyl)methyl]phosphanium bromide
• IUPAC Traditional name: tributyl[(4-cyanophenyl)methyl]phosphanium bromide
• Synonyms: tributyl(4-cyanobenzyl)phosphonium bromide

Database IDs

• MDL Number: MFCD01569948
• PubChem SID: 162067974
• PubChem CID: 2776663

CALCULATED PROPERTIES

• Polarizability: 39.23641 Å^3
• Polar Surface Area: 23.79 Å^2
• Rotatable Bonds: 11
• Lipinski's Rule of Five: false
• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 5.82885
• LogD (pH = 7.4): 5.82885
• Log P: 5.82885
• Molar Refractivity: 99.5482 cm^3