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CAS 147228-80-6 Benzyldodecyldimethylammonium Chloride Dihydrate molecular structure lightbox
CAS RN: 147228-80-6

Benzyldodecyldimethylammonium Chloride Dihydrate

Product Availability

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1 package records1 with current stock1 grade group
Batch No.PackageAvailabilityWarehouseInquiry
Batchno.20251225 1g / 5g / 25g / 100g / 500g Confirm by inquiry Shanghai, Shandong, Guangdong Inquiry
  • Product code: SSC-058003
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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: ≥97%
  • 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 147228-80-6
Pack Size Recorded Purity Available Qty Ship From Inquiry
5g ≥97% 0 Out of Stock Beijing Inquiry

147228-80-6 / benzyl-dodecyl-dimethylazanium;chloride;dihydrate

Standard CAS: 147228-80-6 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
147228-80-6
Multi CAS
No
Molecular Formula
C21H42ClNO2
Molecular Weight
376.000000
Exact Mass
375.290407
SMILES
CCCCCCCCCCCC[N+](C)(C)CC1=CC=CC=C1.O.O.[Cl-]
InChI
InChI=1S/C21H38N.ClH.2H2O/c1-4-5-6-7-8-9-10-11-12-16-19-22(2,3)20-21-17-14-13-15-18-21;;;/h13-15,17-18H,4-12,16,19-20H2,1-3H3;1H;2*1H2/q+1;;;/p-1
InChIKey
ORJHCWPHEPKXRE-UHFFFAOYSA-M

Computed Properties

Structural Parameters

Heavy atom count
25
Aromatic heavy atom count
6
Fraction Csp3
0.71
Rotatable bonds
13
H-bond acceptors
3
H-bond donors
2
Molar refractivity
106.19
TPSA
63

LogP / Solubility

WLOGP
1.54
MLOGP
1.38
XLogP3
1.54
Consensus LogP
1.49
Log S (ESOL)
-2.46
Class (ESOL)
Moderately soluble
Log S (Ali)
-3.75
Class (Ali)
Poorly soluble
Log S (SILICOS-IT)
-4.94
Class (SILICOS-IT)
Slightly soluble

ADME

GI absorption
High
BBB permeant
Yes
P-gp substrate
No
CYP1A2 inhibitor
No
CYP2C19 inhibitor
No
CYP2C9 inhibitor
No
CYP2D6 inhibitor
No
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-3.92

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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