This study provided a thermodynamic study of the adsorption process and the corrosion inhibition performance of three cationic surfactant based on imine surfactant corrosion inhibitor in 1.0 M HCl solution. The results showed that the tested imine surfactants inhibitors are promising because of their high inhibition efficiency at low concentrations and high temperatures. According to the obtained results, the adsorption behavior of the surfactant imine inhibitors onto the mild steel surface follow Langmuir model isotherm. The potentiodyanamic polarization parameters showed that the surfactant imine inhibitors act as mixed type inhibitors. A reduction in the double layer capacitance and an increase in the charge transfer resistance are occurring as a result for the imine inhibitor adsorption. DFT, DMol3 and molecular dynamic simulations were also used for investigation of inhibitive and adsorption properties for the studied compounds.