1-[2-hydroxy-3-(prop-2-yn-1-yloxy)propyl]pyridin-1-ium chloride

• ChemBase ID: 83358
• Molecular Formular: C11H14ClNO2
• Molecular Mass: 227.68736
• Monoisotopic Mass: 227.07130637
• SMILES: [n+]1(ccccc1)CC(O)COCC#C.[Cl-]
• Canonical SMILES: C#CCOCC(C[n+]1ccccc1)O.[Cl-]
• InChI: InChI=1S/C11H14NO2.ClH/c1-2-8-14-10-11(13)9-12-6-4-3-5-7-12;/h1,3-7,11,13H,8-10H2;1H/q+1;/p-1
• InChIKey: XRKARSYHWSYWGT-UHFFFAOYSA-M

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-[2-hydroxy-3-(prop-2-yn-1-yloxy)propyl]pyridin-1-ium chloride
• IUPAC Traditional name: 1-[2-hydroxy-3-(prop-2-yn-1-yloxy)propyl]pyridin-1-ium chloride
• Synonyms: 1-(prop-2-ynyloxy)-3-pyridinium-1-ylpropan-2-ol chloride

Database IDs

• MDL Number: MFCD00831177
• PubChem SID: 162070476
• PubChem CID: 2780161

CALCULATED PROPERTIES

• Polar Surface Area: 33.34 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true
• Acid pKa: 12.950175
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): -3.6370223
• LogD (pH = 7.4): -3.637021
• Log P: -3.6370223
• Molar Refractivity: 54.6427 cm^3
• Polarizability: 20.861444 Å^3