3,3-diethyl-6,7-dimethoxy-1-methyl-3,4-dihydroisoquinoline hydrochloride

• ChemBase ID: 201841
• Molecular Formular: C16H24ClNO2
• Molecular Mass: 297.82026
• Monoisotopic Mass: 297.14955669
• SMILES: N1=C(c2c(cc(c(c2)OC)OC)CC1(CC)CC)C.Cl
• Canonical SMILES: CCC1(CC)Cc2cc(OC)c(cc2C(=N1)C)OC.Cl
• InChI: InChI=1S/C16H23NO2.ClH/c1-6-16(7-2)10-12-8-14(18-4)15(19-5)9-13(12)11(3)17-16;/h8-9H,6-7,10H2,1-5H3;1H
• InChIKey: UEOZERYLQFHWHE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3,3-diethyl-6,7-dimethoxy-1-methyl-3,4-dihydroisoquinoline hydrochloride
• IUPAC Traditional name: 3,3-diethyl-6,7-dimethoxy-1-methyl-4H-isoquinoline hydrochloride

Database IDs

• PubChem SID: 164257751
• PubChem CID: 52993903

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 2.7834222
• LogD (pH = 7.4): 3.2241178
• Log P: 3.2339733
• Molar Refractivity: 77.7556 cm^3
• Polarizability: 30.005999 Å^3
• Polar Surface Area: 30.82 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Salt Data: HCl
• Classification: Rare Derivatives of Natural Compounds