6,7-dimethoxy-1,2-dimethyl-3,4-dihydroisoquinolin-2-ium iodide

• ChemBase ID: 190658
• Molecular Formular: C13H18INO2
• Molecular Mass: 347.19199
• Monoisotopic Mass: 347.03822682
• SMILES: [N+]1(=C(c2c(cc(c(c2)OC)OC)CC1)C)C.[I-]
• Canonical SMILES: COc1cc2c(cc1OC)CC[N+](=C2C)C.[I-]
• InChI: InChI=1S/C13H18NO2.HI/c1-9-11-8-13(16-4)12(15-3)7-10(11)5-6-14(9)2;/h7-8H,5-6H2,1-4H3;1H/q+1;/p-1
• InChIKey: UHNVVUZXKYWSMO-UHFFFAOYSA-M

NAMES AND DATABASE IDS

Names

• IUPAC name: 6,7-dimethoxy-1,2-dimethyl-3,4-dihydroisoquinolin-2-ium iodide
• IUPAC Traditional name: 6,7-dimethoxy-1,2-dimethyl-3,4-dihydroisoquinolin-2-ium iodide

Database IDs

• PubChem SID: 164246568
• PubChem CID: 13419042

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): -2.0246894
• LogD (pH = 7.4): -2.0246894
• Log P: -2.0246894
• Molar Refractivity: 75.7622 cm^3
• Polarizability: 24.757486 Å^3
• Polar Surface Area: 21.47 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

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