2-hydroxy-4,4-dimethyl-2-(naphthalen-2-yl)morpholin-4-ium bromide

• ChemBase ID: 84070
• Molecular Formular: C16H20BrNO2
• Molecular Mass: 338.2395
• Monoisotopic Mass: 337.06774089
• SMILES: [N+]1(CC(c2cc3ccccc3cc2)(OCC1)O)(C)C.[Br-]
• Canonical SMILES: C[N+]1(C)CCOC(C1)(O)c1ccc2c(c1)cccc2.[Br-]
• InChI: InChI=1S/C16H20NO2.BrH/c1-17(2)9-10-19-16(18,12-17)15-8-7-13-5-3-4-6-14(13)11-15;/h3-8,11,18H,9-10,12H2,1-2H3;1H/q+1;/p-1
• InChIKey: ZRWCYOXSRWUHQZ-UHFFFAOYSA-M

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-hydroxy-4,4-dimethyl-2-(naphthalen-2-yl)morpholin-4-ium bromide
• IUPAC Traditional name: 2-hydroxy-4,4-dimethyl-2-(naphthalen-2-yl)morpholin-4-ium bromide
• Synonyms: 2-hydroxy-4,4-dimethyl-2-(2-naphthyl)-1,4-oxazinan-4-ium bromide

Database IDs

• MDL Number: MFCD00107612
• PubChem SID: 162071186
• PubChem CID: 2781392

CALCULATED PROPERTIES

• Acid pKa: 9.632631
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): -1.6060275
• LogD (pH = 7.4): -1.5611144
• Log P: -1.6066347
• Molar Refractivity: 87.1765 cm^3
• Polarizability: 30.951614 Å^3
• Polar Surface Area: 29.46 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true