trimethyl({[2-(propan-2-yloxy)-5-[(trimethylazaniumyl)methyl]phenyl]methyl})azanium diiodide

• ChemBase ID: 191742
• Molecular Formular: C17H32I2N2O
• Molecular Mass: 534.25772
• Monoisotopic Mass: 534.06040965
• SMILES: c1(c(OC(C)C)ccc(c1)C[N+](C)(C)C)C[N+](C)(C)C.[I-].[I-]
• Canonical SMILES: CC(Oc1ccc(cc1C[N+](C)(C)C)C[N+](C)(C)C)C.[I-].[I-]
• InChI: InChI=1S/C17H32N2O.2HI/c1-14(2)20-17-10-9-15(12-18(3,4)5)11-16(17)13-19(6,7)8;;/h9-11,14H,12-13H2,1-8H3;2*1H/q+2;;/p-2
• InChIKey: NTUGFWKHCGTUDV-UHFFFAOYSA-L

NAMES AND DATABASE IDS

Names

• IUPAC name: trimethyl({[2-(propan-2-yloxy)-5-[(trimethylazaniumyl)methyl]phenyl]methyl})azanium diiodide
• IUPAC Traditional name: ({2-isopropoxy-5-[(trimethylammonio)methyl]phenyl}methyl)trimethylazanium diiodide

Database IDs

• PubChem SID: 164247652
• PubChem CID: 44655514

CALCULATED PROPERTIES

• Acid pKa: 16.664148
• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): -5.852922
• LogD (pH = 7.4): -5.852922
• Log P: -5.852922
• Molar Refractivity: 110.6012 cm^3
• Polarizability: 34.194244 Å^3
• Polar Surface Area: 9.23 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: false

PROPERTIES

Product Information

• Salt Data: 2 I-
• Classification: Derivatives & analogs of Natural Compounds