CAS RN: 799246-95-0
3-Hexadecyl-1-methyl-1H-iImidazolium nitrate
Product Availability
Choose a grade to view its available package options.
1 package records1 with current stock1 grade group
| Batch No. | Package | Availability | Warehouse | Inquiry |
|---|---|---|---|---|
| Batchno.20251012 | 1g | In stock | Shanghai | Inquiry |
- Product code: starshine_CAS799246-95-0
- Purity/Analytical Methods: >99.0%
799246-95-0 / 1-hexadecyl-3-methylimidazol-3-ium nitrate
Basic Information
CAS
799246-95-0
Multi CAS
Yes
Molecular Formula
C20H39N3O3
Molecular Weight
369.500000
Exact Mass
369.299142
InChI
InChI=1S/C20H40N2.NO3/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-22-19-18-21(2)20-22;2-1(3)4/h18-19H,3-17,20H2,1-2H3;/q;-1/p+1
InChIKey
XGGDBJWDVICTAM-UHFFFAOYSA-O
Computed Properties
Structural Parameters
Heavy atom count
26
Aromatic heavy atom count
5
Fraction Csp3
0.85
Rotatable bonds
15
H-bond acceptors
4
Molar refractivity
106.28
TPSA
75.01
LogP / Solubility
WLOGP
5.55
MLOGP
4.91
XLogP3
5.55
Consensus LogP
5.34
Log S (ESOL)
-4.78
Class (ESOL)
Slightly soluble
Log S (Ali)
-6.6
Class (Ali)
Insoluble
Log S (SILICOS-IT)
-8.47
Class (SILICOS-IT)
Insoluble
ADME
GI absorption
High
BBB permeant
No
P-gp substrate
No
CYP1A2 inhibitor
No
CYP2C19 inhibitor
No
CYP2C9 inhibitor
Yes
CYP2D6 inhibitor
No
CYP3A4 inhibitor
Yes
Log Kp (skin permeation)
-1.03
Drug-likeness / Medicinal Chemistry
Lipinski
Yes
Ghose
Yes
Veber
No
Egan
Yes
Muegge
No
Bioavailability score
0.55
Brenk alerts
1
Leadlikeness
No
Synthetic Accessibility
2.5
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