(1Z)-N-hexyl-6,7-dimethoxy-2-methyl-1,2,3,4-tetrahydroisoquinolin-1-imine

• ChemBase ID: 192850
• Molecular Formular: C18H28N2O2
• Molecular Mass: 304.42712
• Monoisotopic Mass: 304.21507815
• SMILES: C\1(=N\CCCCCC)/c2c(cc(c(c2)OC)OC)CCN1C
• Canonical SMILES: CCCCCC/N=C/1\N(C)CCc2c1cc(OC)c(c2)OC
• InChI: InChI=1S/C18H28N2O2/c1-5-6-7-8-10-19-18-15-13-17(22-4)16(21-3)12-14(15)9-11-20(18)2/h12-13H,5-11H2,1-4H3/b19-18-
• InChIKey: PQPGBTDRDYJQTC-HNENSFHCSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (1Z)-N-hexyl-6,7-dimethoxy-2-methyl-1,2,3,4-tetrahydroisoquinolin-1-imine
• IUPAC Traditional name: (1Z)-N-hexyl-6,7-dimethoxy-2-methyl-3,4-dihydroisoquinolin-1-imine

Database IDs

• PubChem SID: 164248760
• PubChem CID: 3651775

CALCULATED PROPERTIES

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 1.1806097
• LogD (pH = 7.4): 1.2850974
• Log P: 3.5945582
• Molar Refractivity: 91.5932 cm^3
• Polarizability: 34.82264 Å^3
• Polar Surface Area: 34.06 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Description: Cis/trans isomers
• Classification: Rare Derivatives of Natural Compounds