4-[(E)-2-(6,7-dimethoxy-3,4-dihydroisoquinolin-1-yl)ethenyl]-N,N-dimethylaniline hydrochloride

• ChemBase ID: 193008
• Molecular Formular: C21H25ClN2O2
• Molecular Mass: 372.8884
• Monoisotopic Mass: 372.16045573
• SMILES: c12C(=NCCc2cc(c(c1)OC)OC)/C=C/c1ccc(N(C)C)cc1.Cl
• Canonical SMILES: COc1cc2C(=NCCc2cc1OC)/C=C/c1ccc(cc1)N(C)C.Cl
• InChI: InChI=1S/C21H24N2O2.ClH/c1-23(2)17-8-5-15(6-9-17)7-10-19-18-14-21(25-4)20(24-3)13-16(18)11-12-22-19;/h5-10,13-14H,11-12H2,1-4H3;1H/b10-7+
• InChIKey: COGHLIXMBKKORJ-HCUGZAAXSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-[(E)-2-(6,7-dimethoxy-3,4-dihydroisoquinolin-1-yl)ethenyl]-N,N-dimethylaniline hydrochloride
• IUPAC Traditional name: 4-[(E)-2-(6,7-dimethoxy-3,4-dihydroisoquinolin-1-yl)ethenyl]-N,N-dimethylaniline hydrochloride

Database IDs

• PubChem SID: 164248918
• PubChem CID: 52993763

CALCULATED PROPERTIES

• LogD (pH = 7.4): 3.8850937
• Log P: 3.9592528
• Molar Refractivity: 104.4954 cm^3
• Polarizability: 38.74059 Å^3
• Polar Surface Area: 34.06 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true
• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 2.7386284

PROPERTIES

Product Information

• Salt Data: HCl
• Classification: Derivatives & analogs of Natural Compounds