2-butyl-6,7-dimethoxy-3,4-dihydroisoquinolin-2-ium iodide

• ChemBase ID: 191874
• Molecular Formular: C15H22INO2
• Molecular Mass: 375.24515
• Monoisotopic Mass: 375.06952695
• SMILES: [N+]1(=Cc2c(cc(c(c2)OC)OC)CC1)CCCC.[I-]
• Canonical SMILES: CCCC[N+]1=Cc2c(CC1)cc(c(c2)OC)OC.[I-]
• InChI: InChI=1S/C15H22NO2.HI/c1-4-5-7-16-8-6-12-9-14(17-2)15(18-3)10-13(12)11-16;/h9-11H,4-8H2,1-3H3;1H/q+1;/p-1
• InChIKey: GJXMWRVSFBQVOI-UHFFFAOYSA-M

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-butyl-6,7-dimethoxy-3,4-dihydroisoquinolin-2-ium iodide
• IUPAC Traditional name: 2-butyl-6,7-dimethoxy-3,4-dihydroisoquinolin-2-ium iodide

Database IDs

• PubChem SID: 164247784
• PubChem CID: 15321992

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): -0.5459355
• LogD (pH = 7.4): -0.5459355
• Log P: -0.5459355
• Molar Refractivity: 85.817 cm^3
• Polarizability: 28.443964 Å^3
• Polar Surface Area: 21.47 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

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