2-hydroxy-4-methyl-2-(4-phenylphenyl)-3-oxa-6$l^{5}-azaspiro[5.5]undecan-6-ylium bromide

• ChemBase ID: 84072
• Molecular Formular: C22H28BrNO2
• Molecular Mass: 418.36722
• Monoisotopic Mass: 417.13034114
• SMILES: [N+]12(CC(c3ccc(cc3)c3ccccc3)(OC(C1)C)O)CCCCC2.[Br-]
• Canonical SMILES: CC1C[N+]2(CCCCC2)CC(O1)(O)c1ccc(cc1)c1ccccc1.[Br-]
• InChI: InChI=1S/C22H28NO2.BrH/c1-18-16-23(14-6-3-7-15-23)17-22(24,25-18)21-12-10-20(11-13-21)19-8-4-2-5-9-19;/h2,4-5,8-13,18,24H,3,6-7,14-17H2,1H3;1H/q+1;/p-1
• InChIKey: PWCRLHPSZJUJOP-UHFFFAOYSA-M

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-hydroxy-4-methyl-2-(4-phenylphenyl)-3-oxa-6$l^{5}-azaspiro[5.5]undecan-6-ylium bromide
• IUPAC Traditional name: 2-hydroxy-4-methyl-2-(4-phenylphenyl)-3-oxa-6$l^{5}-azaspiro[5.5]undecan-6-ylium bromide
• Synonyms: 2-[1,1'-biphenyl]-4-yl-2-hydroxy-4-methyl-3-oxa-6-azoniaspiro[5.5]undecane bromide

Database IDs

• MDL Number: MFCD00239118
• PubChem SID: 162071188
• PubChem CID: 2781397

CALCULATED PROPERTIES

• Acid pKa: 9.651297
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 0.31863678
• LogD (pH = 7.4): 0.36176366
• Log P: 0.31805506
• Molar Refractivity: 112.4233 cm^3
• Polarizability: 41.055923 Å^3
• Polar Surface Area: 29.46 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true