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

• ChemBase ID: 250037
• Molecular Formular: C17H25IN2
• Molecular Mass: 384.29827
• Monoisotopic Mass: 384.10624681
• SMILES: c1(c(n(c(c1)C)c1ccc(cc1)C)C)C[N+](C)(C)C.[I-]
• Canonical SMILES: Cc1ccc(cc1)n1c(C)cc(c1C)C[N+](C)(C)C.[I-]
• InChI: InChI=1S/C17H25N2.HI/c1-13-7-9-17(10-8-13)18-14(2)11-16(15(18)3)12-19(4,5)6;/h7-11H,12H2,1-6H3;1H/q+1;/p-1
• InChIKey: ZYRGHBANRQVLFZ-UHFFFAOYSA-M

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD07339030
• PubChem SID: 164305947
• PubChem CID: 16252189

CALCULATED PROPERTIES

• Acid pKa: 17.750765
• H Acceptors: 0
• H Donor: 0
• LogD (pH = 5.5): -1.6305742
• LogD (pH = 7.4): -1.6305742
• Log P: -1.6305742
• Molar Refractivity: 105.6073 cm^3
• Polarizability: 32.506912 Å^3
• Polar Surface Area: 4.93 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 16 - 18°C
• Hydrophobicity(logP): -0.04

Product Information

• Purity: 95%