{[(2,5-dichlorophenyl)imino](methylsulfanyl)methyl}tripropylphosphanium iodide

• ChemBase ID: 80959
• Molecular Formular: C17H27Cl2INPS
• Molecular Mass: 506.252211
• Monoisotopic Mass: 505.00236086
• SMILES: N(=C(\[P+](CCC)(CCC)CCC)/SC)/c1c(ccc(c1)Cl)Cl.[I-]
• Canonical SMILES: CCC[P+](/C(=N/c1cc(Cl)ccc1Cl)/SC)(CCC)CCC.[I-]
• InChI: InChI=1S/C17H27Cl2NPS.HI/c1-5-10-21(11-6-2,12-7-3)17(22-4)20-16-13-14(18)8-9-15(16)19;/h8-9,13H,5-7,10-12H2,1-4H3;1H/q+1;/p-1
• InChIKey: MVSOVVCLGACBNY-UHFFFAOYSA-M

NAMES AND DATABASE IDS

Names

• IUPAC name: {[(2,5-dichlorophenyl)imino](methylsulfanyl)methyl}tripropylphosphanium iodide
• IUPAC Traditional name: {[(2,5-dichlorophenyl)imino](methylsulfanyl)methyl}tripropylphosphanium iodide
• Synonyms: [[(2,5-dichlorophenyl)imino](methylthio)methyl](tripropyl)phosphonium iodide

Database IDs

• MDL Number: MFCD00208499
• PubChem SID: 162068078
• PubChem CID: 2776804

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 7.215719
• LogD (pH = 7.4): 7.215719
• Log P: 7.215719
• Molar Refractivity: 106.4531 cm^3
• Polarizability: 41.22651 Å^3
• Polar Surface Area: 12.36 Å^2
• Rotatable Bonds: 9
• Lipinski's Rule of Five: false