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CAS 139984-36-4 1,2-DIPALMITOYL-3-TRIMETHYLAMMONIUM-PROPANE molecular structure lightbox
CAS RN: 139984-36-4

1,2-DIPALMITOYL-3-TRIMETHYLAMMONIUM-PROPANE

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Batch No.PackageAvailabilityLead TimeInquiry
Batchno.20250424 100mg / 250mg / 1g Out of stock 5-7 business days Inquiry
  • Product code: starshine_CAS139984-36-4
  • Purity/Analytical Methods: >99.0%
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139984-36-4 / 2,3-di(hexadecanoyloxy)propyl-trimethylazanium chloride

Standard CAS: 139984-36-4 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
139984-36-4
Multi CAS
No
Molecular Formula
C38H76ClNO4
Molecular Weight
646.500000
Exact Mass
645.546288
SMILES
CCCCCCCCCCCCCCCC(=O)OCC(C[N+](C)(C)C)OC(=O)CCCCCCCCCCCCCCC.[Cl-]
InChI
InChI=1S/C38H76NO4.ClH/c1-6-8-10-12-14-16-18-20-22-24-26-28-30-32-37(40)42-35-36(34-39(3,4)5)43-38(41)33-31-29-27-25-23-21-19-17-15-13-11-9-7-2;/h36H,6-35H2,1-5H3;1H/q+1;/p-1
InChIKey
KYARZEFZZOGPGS-UHFFFAOYSA-M

Computed Properties

Structural Parameters

Heavy atom count
44
Fraction Csp3
0.95
Rotatable bonds
33
H-bond acceptors
4
Molar refractivity
184.36
TPSA
52.6

LogP / Solubility

WLOGP
8.11
MLOGP
7.19
XLogP3
8.11
Consensus LogP
7.8
Log S (ESOL)
-6.78
Class (ESOL)
Insoluble
Log S (Ali)
-10.72
Class (Ali)
Insoluble
Log S (SILICOS-IT)
-14.56
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)
-0.9

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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