6,7-dimethoxy-3,3-dimethyl-1-(prop-2-en-1-yl)-1,2,3,4-tetrahydroisoquinoline dihydrochloride

• ChemBase ID: 183469
• Molecular Formular: C16H25Cl2NO2
• Molecular Mass: 334.2812
• Monoisotopic Mass: 333.12623441
• SMILES: c12c(cc(c(c1)OC)OC)CC(NC2CC=C)(C)C.Cl.Cl
• Canonical SMILES: C=CCC1NC(C)(C)Cc2c1cc(OC)c(c2)OC.Cl.Cl
• InChI: InChI=1S/C16H23NO2.2ClH/c1-6-7-13-12-9-15(19-5)14(18-4)8-11(12)10-16(2,3)17-13;;/h6,8-9,13,17H,1,7,10H2,2-5H3;2*1H
• InChIKey: MROVGHSWSCWKEA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 6,7-dimethoxy-3,3-dimethyl-1-(prop-2-en-1-yl)-1,2,3,4-tetrahydroisoquinoline dihydrochloride
• IUPAC Traditional name: 6,7-dimethoxy-3,3-dimethyl-1-(prop-2-en-1-yl)-2,4-dihydro-1H-isoquinoline dihydrochloride

Database IDs

• PubChem SID: 164239379
• PubChem CID: 52993307

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -0.12865706
• LogD (pH = 7.4): 1.0215716
• Log P: 3.0329704
• Molar Refractivity: 78.1869 cm^3
• Polarizability: 30.580673 Å^3
• Polar Surface Area: 30.49 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Salt Data: 2 HCl
• Classification: Rare Derivatives of Natural Compounds