trimethyl[(5-methylfuran-2-yl)methyl]azanium iodide

• ChemBase ID: 190437
• Molecular Formular: C9H16INO
• Molecular Mass: 281.13391
• Monoisotopic Mass: 281.02766214
• SMILES: c1(oc(cc1)C)C[N+](C)(C)C.[I-]
• Canonical SMILES: Cc1ccc(o1)C[N+](C)(C)C.[I-]
• InChI: InChI=1S/C9H16NO.HI/c1-8-5-6-9(11-8)7-10(2,3)4;/h5-6H,7H2,1-4H3;1H/q+1;/p-1
• InChIKey: IHTCZSNKQINGDD-UHFFFAOYSA-M

NAMES AND DATABASE IDS

Names

• IUPAC name: trimethyl[(5-methylfuran-2-yl)methyl]azanium iodide
• IUPAC Traditional name: trimethyl[(5-methylfuran-2-yl)methyl]azanium iodide

Database IDs

• PubChem SID: 164246347
• PubChem CID: 70973

CALCULATED PROPERTIES

• Acid pKa: 16.535315
• H Acceptors: 0
• H Donor: 0
• LogD (pH = 5.5): -2.987886
• LogD (pH = 7.4): -2.987886
• Log P: -2.987886
• Molar Refractivity: 58.0549 cm^3
• Polarizability: 17.776855 Å^3
• Polar Surface Area: 13.14 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Salt Data: I-
• Classification: Derivatives & analogs of Natural Compounds