5-[2-(3,5,5,6,8,8-hexamethyl-5,6,7,8-tetrahydronaphthalen-2-yl)-2-hydroxyethyl]-4-methoxy-6,6-dimethyl-2H,5H,6H,7H,8H-[1,3]dioxolo[4,5-g]isoquinolin-6-ium iodide

• ChemBase ID: 192257
• Molecular Formular: C31H44INO4
• Molecular Mass: 621.58983
• Monoisotopic Mass: 621.23150689
• SMILES: c12C([N+](CCc2cc2c(c1OC)OCO2)(C)C)CC(c1cc2c(C(C(CC2(C)C)C)(C)C)cc1C)O.[I-]
• Canonical SMILES: COc1c2OCOc2cc2c1C(CC(c1cc3c(cc1C)C(C)(C)C(CC3(C)C)C)O)[N+](CC2)(C)C.[I-]
• InChI: InChI=1S/C31H44NO4.HI/c1-18-12-23-22(30(3,4)16-19(2)31(23,5)6)14-21(18)25(33)15-24-27-20(10-11-32(24,7)8)13-26-28(29(27)34-9)36-17-35-26;/h12-14,19,24-25,33H,10-11,15-17H2,1-9H3;1H/q+1;/p-1
• InChIKey: DETZBMLXXNYFBH-UHFFFAOYSA-M

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-[2-(3,5,5,6,8,8-hexamethyl-5,6,7,8-tetrahydronaphthalen-2-yl)-2-hydroxyethyl]-4-methoxy-6,6-dimethyl-2H,5H,6H,7H,8H-[1,3]dioxolo[4,5-g]isoquinolin-6-ium iodide
• IUPAC Traditional name: 5-[2-(3,5,5,6,8,8-hexamethyl-6,7-dihydronaphthalen-2-yl)-2-hydroxyethyl]-4-methoxy-6,6-dimethyl-2H,5H,7H,8H-[1,3]dioxolo[4,5-g]isoquinolin-6-ium iodide

Database IDs

• PubChem SID: 164248167
• PubChem CID: 44657265

CALCULATED PROPERTIES

• Acid pKa: 14.306935
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 1.8984488
• LogD (pH = 7.4): 1.8984498
• Log P: 1.8984488
• Molar Refractivity: 156.2841 cm^3
• Polarizability: 56.507504 Å^3
• Polar Surface Area: 47.92 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: false

PROPERTIES

Product Information

• Salt Data: I-
• Description: Diastereomers
• Classification: Rare Derivatives of Natural Compounds