CAS RN: 52467-63-7
N,N-Dihexadecyl-N-methyl-1-hexadecanaminium chloride
Product Availability
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4 package records3 with current stock2 grade groups
- Product code: starshine_CAS52467-63-7
- Purity/Analytical Methods: >99.0%
52467-63-7 / trihexadecyl(methyl)azanium chloride
Basic Information
CAS
52467-63-7
Multi CAS
Yes
Molecular Formula
C49H102CLN
Molecular Weight
740.800000
Exact Mass
739.770080
InChI
InChI=1S/C49H102N.ClH/c1-5-8-11-14-17-20-23-26-29-32-35-38-41-44-47-50(4,48-45-42-39-36-33-30-27-24-21-18-15-12-9-6-2)49-46-43-40-37-34-31-28-25-22-19-16-13-10-7-3;/h5-49H2,1-4H3;1H/q+1;/p-1
InChIKey
FAGMGMRSURYROS-UHFFFAOYSA-M
Physical Properties
Physical Description
Dry Powder, Water or Solvent Wet Solid, Liquid, Other Solid
State
Solid
Computed Properties
Structural Parameters
Heavy atom count
51
Fraction Csp3
1
Rotatable bonds
45
H-bond acceptors
1
Molar refractivity
231.72
TPSA
0.0000
LogP / Solubility
WLOGP
14.88
MLOGP
13.16
XLogP3
14.88
Consensus LogP
14.31
Log S (ESOL)
-10.84
Class (ESOL)
Insoluble
Log S (Ali)
-16.38
Class (Ali)
Insoluble
Log S (SILICOS-IT)
-22.23
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)
3.33
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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