![CAS 64047-58-1 trimethyl-[3-(1-methylisoquinolin-2-ium-2-yl)propyl]azanium dibromide molecular structure](https://starshinechemical.com/wp-content/uploads/2023/05/64047-58-1.gif)
CAS RN: 64047-58-1
trimethyl-[3-(1-methylisoquinolin-2-ium-2-yl)propyl]azanium dibromide
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.20260616 | 100mg / 250mg / 500mg | Confirm by inquiry | Shanghai | Inquiry |
- Product code: starshine_CAS64047-58-1
- Purity/Analytical Methods: >99.0%
64047-58-1 / trimethyl-[3-(1-methylisoquinolin-2-ium-2-yl)propyl]azanium dibromide
Basic Information
CAS
64047-58-1
Multi CAS
No
Molecular Formula
C16H24BR2N2
Molecular Weight
404.200000
Exact Mass
404.028570
InChI
InChI=1S/C16H24N2.2BrH/c1-14-16-9-6-5-8-15(16)10-12-17(14)11-7-13-18(2,3)4;;/h5-6,8-10,12H,7,11,13H2,1-4H3;2*1H/q+2;;/p-2
InChIKey
KXQOFXMOHFZTQD-UHFFFAOYSA-L
Computed Properties
Structural Parameters
Heavy atom count
20
Aromatic heavy atom count
10
Fraction Csp3
0.44
Rotatable bonds
4
H-bond acceptors
2
Molar refractivity
76.4
TPSA
3.88
LogP / Solubility
WLOGP
-3.46
MLOGP
-3.02
XLogP3
-3.46
Consensus LogP
-3.31
Log S (ESOL)
-0.27
Class (ESOL)
Very soluble
Log S (Ali)
-0.38
Class (Ali)
Very soluble
Log S (SILICOS-IT)
0.1
Class (SILICOS-IT)
Highly soluble
ADME
GI absorption
Low
BBB permeant
No
P-gp substrate
No
CYP1A2 inhibitor
No
CYP2C19 inhibitor
No
CYP2C9 inhibitor
No
CYP2D6 inhibitor
No
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-7.64
Drug-likeness / Medicinal Chemistry
Lipinski
Yes
Ghose
No
Veber
Yes
Egan
Yes
Muegge
No
Bioavailability score
0.55
Brenk alerts
1
Leadlikeness
No
Synthetic Accessibility
1.5
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