6,7-dimethoxy-1-[(E)-2-phenylethenyl]-1,2,3,4-tetrahydroisoquinoline hydrochloride

• ChemBase ID: 192806
• Molecular Formular: C19H22ClNO2
• Molecular Mass: 331.83648
• Monoisotopic Mass: 331.13390663
• SMILES: c12cc(c(cc1CCNC2/C=C/c1ccccc1)OC)OC.Cl
• Canonical SMILES: COc1cc2C(NCCc2cc1OC)/C=C/c1ccccc1.Cl
• InChI: InChI=1S/C19H21NO2.ClH/c1-21-18-12-15-10-11-20-17(16(15)13-19(18)22-2)9-8-14-6-4-3-5-7-14;/h3-9,12-13,17,20H,10-11H2,1-2H3;1H/b9-8+
• InChIKey: BOQLUAQYJFORBL-HRNDJLQDSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 6,7-dimethoxy-1-[(E)-2-phenylethenyl]-1,2,3,4-tetrahydroisoquinoline hydrochloride
• IUPAC Traditional name: 6,7-dimethoxy-1-[(E)-2-phenylethenyl]-1,2,3,4-tetrahydroisoquinoline hydrochloride

Database IDs

• PubChem SID: 164248716
• PubChem CID: 12457763

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 0.83931994
• LogD (pH = 7.4): 2.5097258
• Log P: 3.6502964
• Molar Refractivity: 90.1434 cm^3
• Polarizability: 34.743607 Å^3
• Polar Surface Area: 30.49 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Salt Data: HCl
• Description: Stereoisomer
• Classification: Rare Derivatives of Natural Compounds