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CAS 81646-13-1 docosyltrimethylammonium methyl sulphate molecular structure lightbox
CAS RN: 81646-13-1

docosyltrimethylammonium methyl sulphate

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1 package records0 with current stock1 grade group
Batch No.PackageAvailabilityLead TimeInquiry
Batchno.20250117 1g Out of stock 15 business days Inquiry
  • Product code: starshine_CAS81646-13-1
  • Purity/Analytical Methods: >99.0%
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81646-13-1 / docosyl(trimethyl)azanium;methyl sulfate

Standard CAS: 81646-13-1 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
81646-13-1
Multi CAS
No
Molecular Formula
C26H57NO4S
Molecular Weight
479.800000
Exact Mass
479.400830
InChI
InChI=1S/C25H54N.CH4O4S/c1-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-24-25-26(2,3)4;1-5-6(2,3)4/h5-25H2,1-4H3;1H3,(H,2,3,4)/q+1;/p-1
InChIKey
QIVLQXGSQSFTIF-UHFFFAOYSA-M

Computed Properties

Structural Parameters

Heavy atom count
32
Fraction Csp3
1
Rotatable bonds
22
H-bond acceptors
4
Molar refractivity
137.62
TPSA
66.43

LogP / Solubility

WLOGP
7.61
MLOGP
6.73
XLogP3
7.61
Consensus LogP
7.32
Log S (ESOL)
-6.16
Class (ESOL)
Insoluble
Log S (Ali)
-8.99
Class (Ali)
Insoluble
Log S (SILICOS-IT)
-11.73
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)
-0.25

Drug-likeness / Medicinal Chemistry

Lipinski
Yes
Ghose
No
Veber
No
Egan
No
Muegge
No
Bioavailability score
0.55
Brenk alerts
1
Leadlikeness
No
Synthetic Accessibility
2.5

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