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CAS 13106-53-1 1-Hexadecyl-4-methylpyridinium Chloride molecular structure lightbox
CAS RN: 13106-53-1

1-Hexadecyl-4-methylpyridinium Chloride

Product Availability

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2 package records2 with current stock1 grade group
Batch No.PackageAvailabilityInquiry
Batchno.20250908 1g In stock Inquiry
Batchno.20250613 5g In stock Inquiry
  • Product code: SSC-037725
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Historical Factory Record

Historical Supply Reference

This product has historical factory records. Recorded pack sizes and purity can be used as a supply reference, while project-specific availability is confirmed by inquiry.

  • Pack sizes on record: 5g
  • Available purity: ＞95%
  • Inventory rows with stock: 0
  • Bulk packaging: confirmed by inquiry
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Reference Pack Sizes

Reference pack sizes are shown below. Final availability, packaging and delivery schedule are confirmed by inquiry.

Recorded sizes, purity and stock details for CAS 13106-53-1
Pack Size Recorded Purity Available Qty Ship From Inquiry
5g ＞95% 0 Out of Stock Shanghai Inquiry

13106-53-1 / 1-hexadecyl-4-methylpyridin-1-ium chloride

Standard CAS: 13106-53-1 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
13106-53-1
Multi CAS
No
Molecular Formula
C22H40ClN
Molecular Weight
354.000000
Exact Mass
353.284928
SMILES
CCCCCCCCCCCCCCCC[N+]1=CC=C(C=C1)C.[Cl-]
InChI
InChI=1S/C22H40N.ClH/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-19-23-20-17-22(2)18-21-23;/h17-18,20-21H,3-16,19H2,1-2H3;1H/q+1;/p-1
InChIKey
YCMFMSOTJOUSLI-UHFFFAOYSA-M

Computed Properties

Structural Parameters

Heavy atom count
24
Aromatic heavy atom count
6
Fraction Csp3
0.77
Rotatable bonds
15
H-bond acceptors
1
Molar refractivity
101.69
TPSA
3.88

LogP / Solubility

WLOGP
3.77
MLOGP
3.33
XLogP3
3.77
Consensus LogP
3.62
Log S (ESOL)
-3.6
Class (ESOL)
Poorly soluble
Log S (Ali)
-5.18
Class (Ali)
Slightly soluble
Log S (SILICOS-IT)
-6.89
Class (SILICOS-IT)
Insoluble

ADME

GI absorption
High
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)
-2.2

Drug-likeness / Medicinal Chemistry

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

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