CAS RN: 82944-72-7
TETRADODECYLAMMONIUM CHLORIDE
Product Availability
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2 package records0 with current stock1 grade group
- Product code: starshine_CAS82944-72-7
- Purity/Analytical Methods: >99.0%
82944-72-7 / tetradodecylazanium chloride
Basic Information
CAS
82944-72-7
Multi CAS
No
Molecular Formula
C48H100CLN
Molecular Weight
726.800000
Exact Mass
725.754430
InChI
InChI=1S/C48H100N.ClH/c1-5-9-13-17-21-25-29-33-37-41-45-49(46-42-38-34-30-26-22-18-14-10-6-2,47-43-39-35-31-27-23-19-15-11-7-3)48-44-40-36-32-28-24-20-16-12-8-4;/h5-48H2,1-4H3;1H/q+1;/p-1
InChIKey
KEVJUENWYCMNET-UHFFFAOYSA-M
Computed Properties
Structural Parameters
Heavy atom count
50
Fraction Csp3
1
Rotatable bonds
44
H-bond acceptors
1
Molar refractivity
227.1
TPSA
0.0000
LogP / Solubility
WLOGP
14.49
MLOGP
12.82
XLogP3
14.49
Consensus LogP
13.93
Log S (ESOL)
-10.57
Class (ESOL)
Insoluble
Log S (Ali)
-15.98
Class (Ali)
Insoluble
Log S (SILICOS-IT)
-21.69
Class (SILICOS-IT)
Insoluble
ADME
GI absorption
Low
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)
3.14
Drug-likeness / Medicinal Chemistry
Lipinski
No
Ghose
No
Veber
No
Egan
No
Muegge
No
Bioavailability score
0.17
Brenk alerts
1
Leadlikeness
No
Synthetic Accessibility
4
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