6,7-dimethoxy-1-(3,4,5-triethoxyphenyl)isoquinoline

• ChemBase ID: 85795
• Molecular Formular: C23H27NO5
• Molecular Mass: 397.46418
• Monoisotopic Mass: 397.18892297
• SMILES: O(c1c(cc(cc1OCC)c1c2c(ccn1)cc(c(c2)OC)OC)OCC)CC
• Canonical SMILES: CCOc1cc(cc(c1OCC)OCC)c1nccc2c1cc(OC)c(c2)OC
• InChI: InChI=1S/C23H27NO5/c1-6-27-20-12-16(13-21(28-7-2)23(20)29-8-3)22-17-14-19(26-5)18(25-4)11-15(17)9-10-24-22/h9-14H,6-8H2,1-5H3
• InChIKey: NGIFHAUKQGDVSR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 6,7-dimethoxy-1-(3,4,5-triethoxyphenyl)isoquinoline
• IUPAC Traditional name: octaverine
• Synonyms: 5-(6,7-Dimethoxyisoquinolin-1-yl)-1,2,3-triethoxybenzene; 6,7-Dimethoxy-1-(3,4,5-triethoxyphenyl)-2-azanaphthalene; 6,7-Dimethoxy-1-(3,4,5-triethoxyphenyl)isoquinoline

Database IDs

• CAS Number: 549-68-8
• MDL Number: MFCD00118512
• PubChem SID: 162072911
• PubChem CID: 68363

CALCULATED PROPERTIES

• H Acceptors: 6
• H Donor: 0
• LogD (pH = 5.5): 3.717657
• LogD (pH = 7.4): 4.0533843
• Log P: 4.0601935
• Molar Refractivity: 111.6773 cm^3
• Polarizability: 46.02015 Å^3
• Polar Surface Area: 59.04 Å^2
• Rotatable Bonds: 9
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 98-103°C

Safety Information

• Storage Warning: Harmful