CAS RN: 13533-59-0
METHYLTRIDODECYLAMMONIUM NITRATE
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2 package records1 with current stock1 grade group
- Product code: starshine_CAS13533-59-0
- Purity/Analytical Methods: >99.0%
13533-59-0 / tridodecyl(methyl)azanium nitrate
Basic Information
CAS
13533-59-0
Multi CAS
No
Molecular Formula
C37H78N2O3
Molecular Weight
599.000000
Exact Mass
598.601244
SMILES
CCCCCCCCCCCC[N+](C)(CCCCCCCCCCCC)CCCCCCCCCCCC.[N+](=O)([O-])[O-]
InChI
InChI=1S/C37H78N.NO3/c1-5-8-11-14-17-20-23-26-29-32-35-38(4,36-33-30-27-24-21-18-15-12-9-6-2)37-34-31-28-25-22-19-16-13-10-7-3;2-1(3)4/h5-37H2,1-4H3;/q+1;-1
InChIKey
AMIVMTKBZPOVKF-UHFFFAOYSA-N
Computed Properties
Structural Parameters
Heavy atom count
42
Fraction Csp3
1
Rotatable bonds
33
H-bond acceptors
3
Molar refractivity
186.68
TPSA
66.2
LogP / Solubility
WLOGP
12.96
MLOGP
11.45
XLogP3
12.96
Consensus LogP
12.46
Log S (ESOL)
-9.54
Class (ESOL)
Insoluble
Log S (Ali)
-13.83
Class (Ali)
Insoluble
Log S (SILICOS-IT)
-18.27
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)
2.83
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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