5-[2-hydroxy-4-(4-hydroxy-3-methoxyphenyl)butyl]-4-methoxy-6,6-dimethyl-2H,5H,6H,7H,8H-[1,3]dioxolo[4,5-g]isoquinolin-6-ium bromide

• ChemBase ID: 201819
• Molecular Formular: C24H32BrNO6
• Molecular Mass: 510.41798
• Monoisotopic Mass: 509.14129975
• SMILES: c12C([N+](CCc2cc2c(c1OC)OCO2)(C)C)CC(CCc1cc(c(cc1)O)OC)O.[Br-]
• Canonical SMILES: COc1c2OCOc2cc2c1C(CC(CCc1ccc(c(c1)OC)O)O)[N+](CC2)(C)C.[Br-]
• InChI: InChI=1S/C24H31NO6.BrH/c1-25(2)10-9-16-12-21-23(31-14-30-21)24(29-4)22(16)18(25)13-17(26)7-5-15-6-8-19(27)20(11-15)28-3;/h6,8,11-12,17-18,26H,5,7,9-10,13-14H2,1-4H3;1H
• InChIKey: MLNWZYIPKYPNOJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-[2-hydroxy-4-(4-hydroxy-3-methoxyphenyl)butyl]-4-methoxy-6,6-dimethyl-2H,5H,6H,7H,8H-[1,3]dioxolo[4,5-g]isoquinolin-6-ium bromide
• IUPAC Traditional name: 5-[2-hydroxy-4-(4-hydroxy-3-methoxyphenyl)butyl]-4-methoxy-6,6-dimethyl-2H,5H,7H,8H-[1,3]dioxolo[4,5-g]isoquinolin-6-ium bromide

Database IDs

• PubChem SID: 164257729
• PubChem CID: 44667644

CALCULATED PROPERTIES

• Acid pKa: 10.277045
• H Acceptors: 6
• H Donor: 2
• LogD (pH = 5.5): -1.2554941
• LogD (pH = 7.4): -1.190841
• Log P: -1.2563851
• Molar Refractivity: 128.9648 cm^3
• Polarizability: 45.80742 Å^3
• Polar Surface Area: 77.38 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: false

PROPERTIES

Product Information

• Salt Data: Br-
• Classification: Derivatives & analogs of Natural Compounds