6,7-dimethoxy-2-(2-methoxy-2-oxoethyl)-3,3-dimethyl-3,4-dihydroisoquinolin-2-ium iodide

• ChemBase ID: 189580
• Molecular Formular: C16H22INO4
• Molecular Mass: 419.25465
• Monoisotopic Mass: 419.05935619
• SMILES: [N+]1(=Cc2c(CC1(C)C)cc(c(c2)OC)OC)CC(=O)OC.[I-]
• Canonical SMILES: COC(=O)C[N+]1=Cc2cc(OC)c(cc2CC1(C)C)OC.[I-]
• InChI: InChI=1S/C16H22NO4.HI/c1-16(2)8-11-6-13(19-3)14(20-4)7-12(11)9-17(16)10-15(18)21-5;/h6-7,9H,8,10H2,1-5H3;1H/q+1;/p-1
• InChIKey: WCIDUKKEILVXMX-UHFFFAOYSA-M

NAMES AND DATABASE IDS

Names

• IUPAC name: 6,7-dimethoxy-2-(2-methoxy-2-oxoethyl)-3,3-dimethyl-3,4-dihydroisoquinolin-2-ium iodide
• IUPAC Traditional name: 6,7-dimethoxy-2-(2-methoxy-2-oxoethyl)-3,3-dimethyl-4H-isoquinolin-2-ium iodide

Database IDs

• PubChem SID: 164245490
• PubChem CID: 2850148

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): -1.5488055
• LogD (pH = 7.4): -1.5488055
• Log P: -1.5488055
• Molar Refractivity: 91.8541 cm^3
• Polarizability: 31.062874 Å^3
• Polar Surface Area: 47.77 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

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