[(1R,2S)-1-hydroxy-1-phenylpropan-2-yl](2-hydroxyethyl)dimethylazanium iodide

• ChemBase ID: 184831
• Molecular Formular: C13H22INO2
• Molecular Mass: 351.22375
• Monoisotopic Mass: 351.06952695
• SMILES: [N+]([C@H]([C@@H](c1ccccc1)O)C)(CCO)(C)C.[I-]
• Canonical SMILES: OCC[N+]([C@H]([C@@H](c1ccccc1)O)C)(C)C.[I-]
• InChI: InChI=1S/C13H22NO2.HI/c1-11(14(2,3)9-10-15)13(16)12-7-5-4-6-8-12;/h4-8,11,13,15-16H,9-10H2,1-3H3;1H/q+1;/p-1/t11-,13-;/m0./s1
• InChIKey: HSTWFAJJKSRDIG-JZKFLRDJSA-M

NAMES AND DATABASE IDS

Names

• IUPAC name: [(1R,2S)-1-hydroxy-1-phenylpropan-2-yl](2-hydroxyethyl)dimethylazanium iodide
• IUPAC Traditional name: [(1R,2S)-1-hydroxy-1-phenylpropan-2-yl](2-hydroxyethyl)dimethylazanium iodide

Database IDs

• PubChem SID: 164240741
• PubChem CID: 44658758

CALCULATED PROPERTIES

• Acid pKa: 12.587642
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): -3.1515553
• LogD (pH = 7.4): -3.1515024
• Log P: -3.151556
• Molar Refractivity: 77.1879 cm^3
• Polarizability: 25.915699 Å^3
• Polar Surface Area: 40.46 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

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