[3-(2H3)methyl(3,4,4,4-2H4)butyl]triphenylphosphanium bromide

• ChemBase ID: 173037
• Molecular Formular: C23H26BrP
• Molecular Mass: 413.330301
• Monoisotopic Mass: 412.09554946
• SMILES: C(CC[P+](c1ccccc1)(c1ccccc1)c1ccccc1)(C)C.[Br-]
• Canonical SMILES: CC(CC[P+](c1ccccc1)(c1ccccc1)c1ccccc1)C.[Br-]
• InChI: InChI=1S/C23H26P.BrH/c1-20(2)18-19-24(21-12-6-3-7-13-21,22-14-8-4-9-15-22)23-16-10-5-11-17-23;/h3-17,20H,18-19H2,1-2H3;1H/q+1;/p-1
• InChIKey: GZLGTVRDLCJQTO-UHFFFAOYSA-M

NAMES AND DATABASE IDS

Names

• IUPAC name: [3-(^2H₃)methyl(3,4,4,4-^2H₄)butyl]triphenylphosphanium bromide
• IUPAC Traditional name: [3-(^2H₃)methyl(3,4,4,4-^2H₄)butyl]triphenylphosphanium bromide
• Synonyms: Isopentyltriphenylphosphonium-d7 Bromide; (3-Methylbutyl)triphenylphosphonium-d7 Bromide; Isoamyltriphenylphosphonium-d7 Bromide; (3-Methylbutyl)triphenyl-phosphonium-d7 Bromide

Database IDs

• PubChem SID: 164228947
• PubChem CID: 71750115

CALCULATED PROPERTIES

• H Acceptors: 0
• H Donor: 0
• LogD (pH = 5.5): 6.238709
• LogD (pH = 7.4): 6.238709
• Log P: 6.238709
• Molar Refractivity: 105.6434 cm^3
• Polarizability: 41.821873 Å^3
• Polar Surface Area: 0.0 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: false

PROPERTIES

Physical Property

• Solubility: Methanol
• Apperance: Light Yellow Solid