CAS RN: 144189-73-1
DOTAP Methyl Sulfate
Product Availability
Choose a grade to view its available package options.
8 package records3 with current stock3 grade groups
| Batch No. | Package | Availability | Inquiry |
|---|---|---|---|
| Batchno.20250127 | Contact us | Confirm by inquiry | Inquiry |
- Product code: ICTD5953
144189-73-1 / 2,3-bis[[(Z)-octadec-9-enoyl]oxy]propyl-trimethylazanium;methyl sulfate
Basic Information
CAS
144189-73-1
Multi CAS
No
Molecular Formula
C43H83NO8S
Molecular Weight
774.200000
Exact Mass
773.583940
SMILES
CCCCCCCC/C=C\CCCCCCCC(=O)OCC(C[N+](C)(C)C)OC(=O)CCCCCCC/C=C\CCCCCCCC.COS(=O)(=O)[O-]
InChI
InChI=1S/C42H80NO4.CH4O4S/c1-6-8-10-12-14-16-18-20-22-24-26-28-30-32-34-36-41(44)46-39-40(38-43(3,4)5)47-42(45)37-35-33-31-29-27-25-23-21-19-17-15-13-11-9-7-2;1-5-6(2,3)4/h20-23,40H,6-19,24-39H2,1-5H3;1H3,(H,2,3,4)/q+1;/p-1/b22-20-,23-21-;
InChIKey
RSMRWWHFJMENJH-LQDDAWAPSA-M
Computed Properties
Structural Parameters
Heavy atom count
53
Fraction Csp3
0.86
Rotatable bonds
36
H-bond acceptors
8
Molar refractivity
219.35
TPSA
119.03
LogP / Solubility
WLOGP
11.32
MLOGP
10.03
XLogP3
11.32
Consensus LogP
10.89
Log S (ESOL)
-9.39
Class (ESOL)
Insoluble
Log S (Ali)
-14.08
Class (Ali)
Insoluble
Log S (SILICOS-IT)
-18.4
Class (SILICOS-IT)
Insoluble
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
Yes
Log Kp (skin permeation)
0.59
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
4.5
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