2-{[4-(methoxycarbonyl)phenyl]methyl}isoquinolin-2-ium chloride

• ChemBase ID: 85463
• Molecular Formular: C18H16ClNO2
• Molecular Mass: 313.77814
• Monoisotopic Mass: 313.08695644
• SMILES: [n+]1(ccc2ccccc2c1)Cc1ccc(cc1)C(=O)OC.[Cl-]
• Canonical SMILES: COC(=O)c1ccc(cc1)C[n+]1ccc2c(c1)cccc2.[Cl-]
• InChI: InChI=1S/C18H16NO2.ClH/c1-21-18(20)16-8-6-14(7-9-16)12-19-11-10-15-4-2-3-5-17(15)13-19;/h2-11,13H,12H2,1H3;1H/q+1;/p-1
• InChIKey: WAYRZQQJNFDJET-UHFFFAOYSA-M

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-{[4-(methoxycarbonyl)phenyl]methyl}isoquinolin-2-ium chloride
• IUPAC Traditional name: 2-{[4-(methoxycarbonyl)phenyl]methyl}isoquinolin-2-ium chloride
• Synonyms: 2-[4-(methoxycarbonyl)benzyl]isoquinolinium chloride

Database IDs

• MDL Number: MFCD02677847
• PubChem SID: 162072579
• PubChem CID: 17545698

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): -0.47036815
• LogD (pH = 7.4): -0.47036815
• Log P: -0.47036815
• Molar Refractivity: 83.1446 cm^3
• Polarizability: 32.99704 Å^3
• Polar Surface Area: 30.18 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true