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CAS 21054-71-7 1,3-didodecyl-2-MethyliMidazoliuM chloride molecular structure lightbox
CAS RN: 21054-71-7

1,3-didodecyl-2-MethyliMidazoliuM chloride

Product Availability

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4 package records4 with current stock1 grade group
Batch No.PackageAvailabilityWarehouseInquiry
Batchno.20260226 100g In stock Shanghai Inquiry
Batchno.20260317 1g In stock Shanghai, Shenzhen Inquiry
Batchno.20251126 25g In stock Shanghai Inquiry
Batchno.20250316 5g In stock Shanghai Inquiry
  • Product code: SSC-100297
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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: 25g
  • 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 21054-71-7
Pack Size Recorded Purity Available Qty Ship From Inquiry
25g ≥95% 0 Out of Stock Shanghai Inquiry

21054-71-7 / 1,3-didodecyl-2-methylimidazol-1-ium chloride

Standard CAS: 21054-71-7 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
21054-71-7
Multi CAS
No
Molecular Formula
C28H55ClN2
Molecular Weight
455.200000
Exact Mass
454.405378
SMILES
CCCCCCCCCCCCN1C=C[N+](=C1C)CCCCCCCCCCCC.[Cl-]
InChI
InChI=1S/C28H55N2.ClH/c1-4-6-8-10-12-14-16-18-20-22-24-29-26-27-30(28(29)3)25-23-21-19-17-15-13-11-9-7-5-2;/h26-27H,4-25H2,1-3H3;1H/q+1;/p-1
InChIKey
ONVPFSYQVOTHPK-UHFFFAOYSA-M

Computed Properties

Structural Parameters

Heavy atom count
31
Aromatic heavy atom count
5
Fraction Csp3
0.89
Rotatable bonds
22
H-bond acceptors
1
Molar refractivity
133.05
TPSA
8.81

LogP / Solubility

WLOGP
5.93
MLOGP
5.25
XLogP3
5.93
Consensus LogP
5.7
Log S (ESOL)
-5.07
Class (ESOL)
Slightly soluble
Log S (Ali)
-7.57
Class (Ali)
Insoluble
Log S (SILICOS-IT)
-10.18
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)
-1.29

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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