trimethyl[(1-methyl-1H-pyrrol-2-yl)methyl]azanium iodide

• ChemBase ID: 249683
• Molecular Formular: C9H17IN2
• Molecular Mass: 280.14915
• Monoisotopic Mass: 280.04364655
• SMILES: c1(n(ccc1)C)C[N+](C)(C)C.[I-]
• Canonical SMILES: Cn1cccc1C[N+](C)(C)C.[I-]
• InChI: InChI=1S/C9H17N2.HI/c1-10-7-5-6-9(10)8-11(2,3)4;/h5-7H,8H2,1-4H3;1H/q+1;/p-1
• InChIKey: XFNZPXDBHAVOCN-UHFFFAOYSA-M

NAMES AND DATABASE IDS

Names

• IUPAC name: trimethyl[(1-methyl-1H-pyrrol-2-yl)methyl]azanium iodide
• IUPAC Traditional name: trimethyl[(1-methylpyrrol-2-yl)methyl]azanium iodide
• Synonyms: N,N,N-trimethyl(1-methyl-1H-pyrrol-2-yl)methanaminium iodide

Database IDs

• MDL Number: MFCD07310901
• PubChem SID: 164305593
• PubChem CID: 12346658

CALCULATED PROPERTIES

• Acid pKa: 19.360092
• H Acceptors: 0
• H Donor: 0
• LogD (pH = 5.5): -3.0241327
• LogD (pH = 7.4): -3.0241327
• Log P: -3.0241327
• Molar Refractivity: 60.0473 cm^3
• Polarizability: 18.63065 Å^3
• Polar Surface Area: 4.93 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 16 - 18°C
• Hydrophobicity(logP): -3.366

Product Information

• Purity: 95%