6,7-dimethoxy-1,3,3-trimethyl-3,4-dihydroisoquinoline hydroiodide

• ChemBase ID: 182479
• Molecular Formular: C14H20INO2
• Molecular Mass: 361.21857
• Monoisotopic Mass: 361.05387689
• SMILES: N1=C(c2c(cc(c(c2)OC)OC)CC1(C)C)C.I
• Canonical SMILES: COc1cc2CC(C)(C)N=C(c2cc1OC)C.I
• InChI: InChI=1S/C14H19NO2.HI/c1-9-11-7-13(17-5)12(16-4)6-10(11)8-14(2,3)15-9;/h6-7H,8H2,1-5H3;1H
• InChIKey: RYAQRUFYWCRWQS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 6,7-dimethoxy-1,3,3-trimethyl-3,4-dihydroisoquinoline hydroiodide
• IUPAC Traditional name: 6,7-dimethoxy-1,3,3-trimethyl-4H-isoquinoline hydroiodide

Database IDs

• PubChem SID: 164238389
• PubChem CID: 2850060

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 1.710001
• LogD (pH = 7.4): 2.178054
• Log P: 2.1889286
• Molar Refractivity: 68.7076 cm^3
• Polarizability: 26.319761 Å^3
• Polar Surface Area: 30.82 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

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