{[1-(4-methoxyphenyl)-2,5-dimethyl-1H-pyrrol-3-yl]methyl}trimethylazanium iodide

• ChemBase ID: 250007
• Molecular Formular: C17H25IN2O
• Molecular Mass: 400.29767
• Monoisotopic Mass: 400.10116143
• SMILES: c1(c(n(c(c1)C)c1ccc(cc1)OC)C)C[N+](C)(C)C.[I-]
• Canonical SMILES: COc1ccc(cc1)n1c(C)cc(c1C)C[N+](C)(C)C.[I-]
• InChI: InChI=1S/C17H25N2O.HI/c1-13-11-15(12-19(3,4)5)14(2)18(13)16-7-9-17(20-6)10-8-16;/h7-11H,12H2,1-6H3;1H/q+1;/p-1
• InChIKey: GLGDBBZMFGYIJH-UHFFFAOYSA-M

NAMES AND DATABASE IDS

Names

• IUPAC name: {[1-(4-methoxyphenyl)-2,5-dimethyl-1H-pyrrol-3-yl]methyl}trimethylazanium iodide
• IUPAC Traditional name: {[1-(4-methoxyphenyl)-2,5-dimethylpyrrol-3-yl]methyl}trimethylazanium iodide
• Synonyms: [1-(4-methoxyphenyl)-2,5-dimethyl-1H-pyrrol-3-yl]-N,N,N-trimethylmethanaminium iodide

Database IDs

• MDL Number: MFCD07329916
• PubChem SID: 164305917
• PubChem CID: 16232237

CALCULATED PROPERTIES

• Acid pKa: 17.082548
• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): -2.350474
• LogD (pH = 7.4): -2.350474
• Log P: -2.350474
• Molar Refractivity: 107.0293 cm^3
• Polarizability: 33.21309 Å^3
• Polar Surface Area: 14.16 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 16 - 18°C
• Hydrophobicity(logP): -0.432

Product Information

• Purity: 95%