2-(2-ethoxy-2-oxoethyl)-6,7-dimethoxy-3,4-dihydroisoquinolin-2-ium bromide

• ChemBase ID: 202809
• Molecular Formular: C15H20BrNO4
• Molecular Mass: 358.2276
• Monoisotopic Mass: 357.05757013
• SMILES: [N+]1(=Cc2c(cc(c(c2)OC)OC)CC1)CC(=O)OCC.[Br-]
• Canonical SMILES: CCOC(=O)C[N+]1=Cc2c(CC1)cc(c(c2)OC)OC.[Br-]
• InChI: InChI=1S/C15H20NO4.BrH/c1-4-20-15(17)10-16-6-5-11-7-13(18-2)14(19-3)8-12(11)9-16;/h7-9H,4-6,10H2,1-3H3;1H/q+1;/p-1
• InChIKey: QZZQYMMLIOANSF-UHFFFAOYSA-M

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(2-ethoxy-2-oxoethyl)-6,7-dimethoxy-3,4-dihydroisoquinolin-2-ium bromide
• IUPAC Traditional name: 2-(2-ethoxy-2-oxoethyl)-6,7-dimethoxy-3,4-dihydroisoquinolin-2-ium bromide

Database IDs

• PubChem SID: 164258719
• PubChem CID: 12915280

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): -1.8891492
• LogD (pH = 7.4): -1.8891492
• Log P: -1.8891492
• Molar Refractivity: 87.5457 cm^3
• Polarizability: 29.226976 Å^3
• Polar Surface Area: 47.77 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

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