1.Introduction of Tributylpentylammonium bromide

The Tributylpentylammonium bromide, with the CAS registry number 37026-92-9 and EINECS registry number 253-314-7, has the systematic name of 5-butyl-6-propyldecan-5-aminium bromide. It is also called tributyl(pentyl)azanium bromide. And the molecular formula of the chemical is C₁₇H₃₈BrN.

2.Properties of Tributylpentylammonium bromide

(1)ACD/LogP: 7.29; (2)# of Rule of 5 Violations: 1; (3)ACD/LogD (pH 5.5): 4.19; (4)ACD/LogD (pH 7.4): 4.26; (5)ACD/BCF (pH 5.5): 161.97; (6)ACD/BCF (pH 7.4): 190.45; (7)ACD/KOC (pH 5.5): 174.72; (8)ACD/KOC (pH 7.4): 205.44; (9)#H bond acceptors: 1; (10)#H bond donors: 2; (11)#Freely Rotating Bonds: 13; (12)Polar Surface Area: 0 Ų; (13)Flash Point: 141.9 °C; (14)Enthalpy of Vaporization: 55.8 kJ/mol; (15)Boiling Point: 316.7 °C at 760 mmHg; (16)Vapour Pressure: 0.000404 mmHg at 25°C.  

3.Structure descriptors of Tributylpentylammonium bromide

(1)SMILES: [Br-].C(CCC(C(CCCC)CCC)([NH3+])CCCC)C
(2)InChI: InChI=1/C17H37N.BrH/c1-5-9-13-16(12-8-4)17(18,14-10-6-2)15-11-7-3;/h16H,5-15,18H2,1-4H3;1H
(3)InChIKey: WDUAVSCFOSZZOD-UHFFFAOYAT