(1S)-8-hydroxy-1-[(4-hydroxyphenyl)methyl]-7-methoxy-2,2-dimethyl-1,2,3,4-tetrahydroisoquinolin-2-ium

• ChemBase ID: 305154
• Molecular Formular: C19H24NO3+
• Molecular Mass: 314.39876
• Monoisotopic Mass: 314.17561863
• SMILES: c1c(c(c2c(c1)CC[N+]([C@H]2Cc1ccc(cc1)O)(C)C)O)OC
• Canonical SMILES: COc1ccc2c(c1O)[C@H](Cc1ccc(cc1)O)[N+](CC2)(C)C
• InChI: InChI=1S/C19H23NO3/c1-20(2)11-10-14-6-9-17(23-3)19(22)18(14)16(20)12-13-4-7-15(21)8-5-13/h4-9,16H,10-12H2,1-3H3,(H-,21,22)/p+1/t16-/m0/s1
• InChIKey: POJZOQWVMMYVBU-INIZCTEOSA-O

NAMES AND DATABASE IDS

Names

• IUPAC name: (1S)-8-hydroxy-1-[(4-hydroxyphenyl)methyl]-7-methoxy-2,2-dimethyl-1,2,3,4-tetrahydroisoquinolin-2-ium
• IUPAC Traditional name: (1S)-8-hydroxy-1-[(4-hydroxyphenyl)methyl]-7-methoxy-2,2-dimethyl-3,4-dihydro-1H-isoquinolin-2-ium
• Synonyms: Oblongine

Database IDs

• CAS Number: 60008-01-7

CALCULATED PROPERTIES

• Acid pKa: 9.204543
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): -0.88783807
• LogD (pH = 7.4): -0.39906242
• Log P: -0.89970607
• Molar Refractivity: 103.2867 cm^3
• Polarizability: 35.260757 Å^3
• Polar Surface Area: 49.69 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Apperance: Powder