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

• ChemBase ID: 187629
• Molecular Formular: C27H42INO4
• Molecular Mass: 571.53115
• Monoisotopic Mass: 571.21585683
• SMILES: c12C([N+](CCc2cc2c(c1OC)OCO2)(C)C)CC(=O)C1CCCCCCCCCCC1.[I-]
• Canonical SMILES: COc1c2OCOc2cc2c1C(CC(=O)C1CCCCCCCCCCC1)[N+](CC2)(C)C.[I-]
• InChI: InChI=1S/C27H42NO4.HI/c1-28(2)16-15-21-17-24-26(32-19-31-24)27(30-3)25(21)22(28)18-23(29)20-13-11-9-7-5-4-6-8-10-12-14-20;/h17,20,22H,4-16,18-19H2,1-3H3;1H/q+1;/p-1
• InChIKey: UAQGRQBGWOGRLG-UHFFFAOYSA-M

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-(2-cyclododecyl-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-cyclododecyl-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: 164243539
• PubChem CID: 44655450

CALCULATED PROPERTIES

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 2.1430595
• LogD (pH = 7.4): 2.1430595
• Log P: 2.1430595
• Molar Refractivity: 138.8675 cm^3
• Polarizability: 50.287533 Å^3
• Polar Surface Area: 44.76 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: false
• Acid pKa: 17.096716

PROPERTIES

Product Information

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