9-(1-hydroxy-1-phenylpropan-2-yl)-9-methyl-9-azatricyclo[9.4.0.0^{2,7}]pentadeca-1(11),2,4,6,12,14-hexaen-9-ium iodide

• ChemBase ID: 79657
• Molecular Formular: C24H26INO
• Molecular Mass: 471.37381
• Monoisotopic Mass: 471.10591246
• SMILES: [N+]1(C(C(c2ccccc2)O)C)(Cc2c(cccc2)c2ccccc2C1)C.[I-]
• Canonical SMILES: OC(C([N+]1(C)Cc2ccccc2c2c(C1)cccc2)C)c1ccccc1.[I-]
• InChI: InChI=1S/C24H26NO.HI/c1-18(24(26)19-10-4-3-5-11-19)25(2)16-20-12-6-8-14-22(20)23-15-9-7-13-21(23)17-25;/h3-15,18,24,26H,16-17H2,1-2H3;1H/q+1;/p-1
• InChIKey: OBVHURZSFXKLTR-UHFFFAOYSA-M

NAMES AND DATABASE IDS

Names

• IUPAC name: 9-(1-hydroxy-1-phenylpropan-2-yl)-9-methyl-9-azatricyclo[9.4.0.0^{2,7}]pentadeca-1(11),2,4,6,12,14-hexaen-9-ium iodide
• IUPAC Traditional name: 9-(1-hydroxy-1-phenylpropan-2-yl)-9-methyl-9-azatricyclo[9.4.0.0^{2,7}]pentadeca-1(11),2,4,6,12,14-hexaen-9-ium iodide
• Synonyms: 2-(6-methyl-6,7-dihydro-5H-dibenzo[c,e]azepinium-6-yl)-1-phenylpropan-1-ol iodide

Database IDs

• MDL Number: MFCD00114972
• PubChem SID: 162044420
• PubChem CID: 2775299

CALCULATED PROPERTIES

• Acid pKa: 12.60492
• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): 0.6614725
• LogD (pH = 7.4): 0.6615233
• Log P: 0.66147184
• Molar Refractivity: 119.199 cm^3
• Polarizability: 43.40758 Å^3
• Polar Surface Area: 20.23 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true