CAS RN: 61546-01-8
1-Hexadecyl-3-methylimidazolium Chloride
Product Availability
Choose a grade to view its available package options.
3 package records2 with current stock1 grade group
- Product code: ICTH1632
- Purity/Analytical Methods: >96.0%(T)(HPLC)
61546-01-8 / 1-hexadecyl-3-methylimidazol-3-ium chloride
Basic Information
CAS
61546-01-8
Multi CAS
Yes
Molecular Formula
C20H39CLN2
Molecular Weight
343.000000
Exact Mass
342.280177
InChI
InChI=1S/C20H39N2.ClH/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-22-19-18-21(2)20-22;/h18-20H,3-17H2,1-2H3;1H/q+1;/p-1
InChIKey
ZCPPLZJPPBIWRU-UHFFFAOYSA-M
Computed Properties
Structural Parameters
Heavy atom count
23
Aromatic heavy atom count
5
Fraction Csp3
0.85
Rotatable bonds
15
H-bond acceptors
1
Molar refractivity
95.92
TPSA
8.81
LogP / Solubility
WLOGP
2.8
MLOGP
2.48
XLogP3
2.8
Consensus LogP
2.69
Log S (ESOL)
-2.9
Class (ESOL)
Moderately soluble
Log S (Ali)
-4.39
Class (Ali)
Slightly soluble
Log S (SILICOS-IT)
-6.01
Class (SILICOS-IT)
Insoluble
ADME
GI absorption
High
BBB permeant
Yes
P-gp substrate
No
CYP1A2 inhibitor
No
CYP2C19 inhibitor
No
CYP2C9 inhibitor
Yes
CYP2D6 inhibitor
No
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-2.83
Drug-likeness / Medicinal Chemistry
Lipinski
Yes
Ghose
Yes
Veber
No
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Brenk alerts
1
Leadlikeness
No
Synthetic Accessibility
2.5
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