1-[(4-hydroxyphenyl)methyl]-6,7-dimethoxy-2-(2-methoxy-2-oxoethyl)-2-methyl-1,2,3,4-tetrahydroisoquinolin-2-ium bromide

• ChemBase ID: 199659
• Molecular Formular: C22H28BrNO5
• Molecular Mass: 466.36542
• Monoisotopic Mass: 465.115085
• SMILES: [N+]1(C(c2c(cc(c(c2)OC)OC)CC1)Cc1ccc(cc1)O)(CC(=O)OC)C.[Br-]
• Canonical SMILES: COC(=O)C[N+]1(C)CCc2c(C1Cc1ccc(cc1)O)cc(c(c2)OC)OC.[Br-]
• InChI: InChI=1S/C22H27NO5.BrH/c1-23(14-22(25)28-4)10-9-16-12-20(26-2)21(27-3)13-18(16)19(23)11-15-5-7-17(24)8-6-15;/h5-8,12-13,19H,9-11,14H2,1-4H3;1H
• InChIKey: KKPQXUKEZHZTLE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-[(4-hydroxyphenyl)methyl]-6,7-dimethoxy-2-(2-methoxy-2-oxoethyl)-2-methyl-1,2,3,4-tetrahydroisoquinolin-2-ium bromide
• IUPAC Traditional name: 1-[(4-hydroxyphenyl)methyl]-6,7-dimethoxy-2-(2-methoxy-2-oxoethyl)-2-methyl-3,4-dihydro-1H-isoquinolin-2-ium bromide

Database IDs

• PubChem SID: 164255569
• PubChem CID: 52993870

CALCULATED PROPERTIES

• Acid pKa: 10.058928
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -1.1285785
• LogD (pH = 7.4): -1.0337595
• Log P: -1.1299347
• Molar Refractivity: 118.6227 cm^3
• Polarizability: 41.629513 Å^3
• Polar Surface Area: 64.99 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Salt Data: Br-
• Description: N-C Diastereomers
• Classification: Derivatives & analogs of Natural Compounds