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

• ChemBase ID: 187878
• Molecular Formular: C31H42INO4
• Molecular Mass: 619.57395
• Monoisotopic Mass: 619.21585683
• SMILES: c12C([N+](CCc2cc2c(c1OC)OCO2)(C)C)CC(=O)c1cc2c(C(C(CC2(C)C)C)(C)C)cc1C.[I-]
• Canonical SMILES: COc1c2OCOc2cc2c1C(CC(=O)c1cc3c(cc1C)C(C)(C)C(CC3(C)C)C)[N+](CC2)(C)C.[I-]
• InChI: InChI=1S/C31H42NO4.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;/h12-14,19,24H,10-11,15-17H2,1-9H3;1H/q+1;/p-1
• InChIKey: WDBJZCVKCUMVHX-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-oxoethyl]-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-oxoethyl]-4-methoxy-6,6-dimethyl-2H,5H,7H,8H-[1,3]dioxolo[4,5-g]isoquinolin-6-ium iodide

Database IDs

• PubChem SID: 164243788
• PubChem CID: 44657758

CALCULATED PROPERTIES

• Acid pKa: 14.97346
• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 2.2135859
• LogD (pH = 7.4): 2.213586
• Log P: 2.2135859
• Molar Refractivity: 155.4447 cm^3
• Polarizability: 55.944397 Å^3
• Polar Surface Area: 44.76 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: false

PROPERTIES

Product Information

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