1-(2-hydroxyethyl)-4-methylquinolin-1-ium bromide

• ChemBase ID: 170186
• Molecular Formular: C12H14BrNO
• Molecular Mass: 268.14966
• Monoisotopic Mass: 267.02587607
• SMILES: c1ccc2c(c1)[n+](ccc2C)CCO.[Br-]
• Canonical SMILES: OCC[n+]1ccc(c2c1cccc2)C.[Br-]
• InChI: InChI=1S/C12H14NO.BrH/c1-10-6-7-13(8-9-14)12-5-3-2-4-11(10)12;/h2-7,14H,8-9H2,1H3;1H/q+1;/p-1
• InChIKey: KYKKLHZRZRYVRC-UHFFFAOYSA-M

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(2-hydroxyethyl)-4-methylquinolin-1-ium bromide
• IUPAC Traditional name: 1-(2-hydroxyethyl)-4-methylquinolin-1-ium bromide
• Synonyms: N-(2-Hydroxyethyl)-4-methylquinolinium Bromide; 1-(2-Hydroxyethyl)lepidinium Bromide; 1-(2-Hydroxyethyl)lepidinium Bromide

Database IDs

• CAS Number: 26468-13-3
• PubChem SID: 164226096
• PubChem CID: 12016691

CALCULATED PROPERTIES

• Acid pKa: 14.406252
• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): -2.3455977
• LogD (pH = 7.4): -2.3455977
• Log P: -2.3455977
• Molar Refractivity: 57.7177 cm^3
• Polarizability: 23.231924 Å^3
• Polar Surface Area: 24.11 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Solubility: Methanol
• Apperance: Off-White Solid