1-(3,4-dimethoxyphenyl)-6,7-dimethoxy-1,2,3,4-tetrahydroisoquinoline hydrate

• ChemBase ID: 119549
• Molecular Formular: C19H25NO5
• Molecular Mass: 347.4055
• Monoisotopic Mass: 347.17327291
• SMILES: c12C(c3cc(c(cc3)OC)OC)NCCc2cc(c(c1)OC)OC.O
• Canonical SMILES: COc1cc(ccc1OC)C1NCCc2c1cc(OC)c(c2)OC.O
• InChI: InChI=1S/C19H23NO4.H2O/c1-21-15-6-5-13(10-16(15)22-2)19-14-11-18(24-4)17(23-3)9-12(14)7-8-20-19;/h5-6,9-11,19-20H,7-8H2,1-4H3;1H2
• InChIKey: HQSGLRIMJOORBX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(3,4-dimethoxyphenyl)-6,7-dimethoxy-1,2,3,4-tetrahydroisoquinoline hydrate
• IUPAC Traditional name: 1-(3,4-dimethoxyphenyl)-6,7-dimethoxy-1,2,3,4-tetrahydroisoquinoline hydrate
• Synonyms: 1-(3,4-dimethoxyphenyl)-6,7-dimethoxy-1,2,3,4-tetrahydroisoquinoline hydrate

Database IDs

• PubChem SID: 162107658
• PubChem CID: 51051791

CALCULATED PROPERTIES

• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 0.06887204
• LogD (pH = 7.4): 1.7881404
• Log P: 2.7250383
• Molar Refractivity: 92.7512 cm^3
• Polarizability: 36.228367 Å^3
• Polar Surface Area: 48.95 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Salt Data: H2O