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

• ChemBase ID: 119799
• Molecular Formular: C14H18BrNO4
• Molecular Mass: 344.20102
• Monoisotopic Mass: 343.04192006
• SMILES: [N+]1(=Cc2c(cc(c(c2)OC)OC)CC1)CC(=O)OC.[Br-]
• Canonical SMILES: COC(=O)C[N+]1=Cc2c(CC1)cc(c(c2)OC)OC.[Br-]
• InChI: InChI=1S/C14H18NO4.BrH/c1-17-12-6-10-4-5-15(9-14(16)19-3)8-11(10)7-13(12)18-2;/h6-8H,4-5,9H2,1-3H3;1H/q+1;/p-1
• InChIKey: YJAIETFBKQJPAZ-UHFFFAOYSA-M

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 162108175
• PubChem CID: 10936853

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): -2.2459571
• LogD (pH = 7.4): -2.2459571
• Log P: -2.2459571
• Molar Refractivity: 82.7971 cm^3
• Polarizability: 27.391891 Å^3
• Polar Surface Area: 47.77 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

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