trimethyl({2-[4-(methylamino)phenoxy]ethyl})azanium hydrochloride iodide

• ChemBase ID: 270087
• Molecular Formular: C12H22ClIN2O
• Molecular Mass: 372.67335
• Monoisotopic Mass: 372.04653901
• SMILES: [N+](CCOc1ccc(NC)cc1)(C)(C)C.[I-].Cl
• Canonical SMILES: CNc1ccc(cc1)OCC[N+](C)(C)C.Cl.[I-]
• InChI: InChI=1S/C12H21N2O.ClH.HI/c1-13-11-5-7-12(8-6-11)15-10-9-14(2,3)4;;/h5-8,13H,9-10H2,1-4H3;2*1H/q+1;;/p-1
• InChIKey: WDVGXYJPAZCBHM-UHFFFAOYSA-M

NAMES AND DATABASE IDS

Names

• IUPAC name: trimethyl({2-[4-(methylamino)phenoxy]ethyl})azanium hydrochloride iodide
• IUPAC Traditional name: trimethyl({2-[4-(methylamino)phenoxy]ethyl})azanium hydrochloride iodide
• Synonyms: trimethyl({2-[4-(methylamino)phenoxy]ethyl})azanium hydrochloride iodide

Database IDs

• MDL Number: MFCD17167204
• PubChem SID: 164325997
• PubChem CID: 50988029

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): -3.25363
• LogD (pH = 7.4): -2.8635085
• Log P: -2.8553395
• Molar Refractivity: 76.6477 cm^3
• Polarizability: 24.662437 Å^3
• Polar Surface Area: 21.26 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 160 - 162°C
• Hydrophobicity(logP): -2.124

Product Information

• Purity: 95%