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CAS 114569-84-5 1-Dodecyl-3-methyl-1H-imidazol-3-ium Chloride molecular structure lightbox
CAS RN: 114569-84-5

1-Dodecyl-3-methyl-1H-imidazol-3-ium Chloride

Product Availability

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3 package records3 with current stock1 grade group
Batch No.PackageAvailabilityInquiry
Batchno.20250316 100g In stock Inquiry
Batchno.20250311 25g In stock Inquiry
Batchno.20251030 5g In stock Inquiry
  • Product code: SSC-014295
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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: 100g
  • 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 114569-84-5
Pack Size Recorded Purity Available Qty Ship From Inquiry
100g ＞97% 0 Out of Stock Hong Kong Inquiry

114569-84-5 / 1-dodecyl-3-methylimidazol-3-ium chloride

1-dodecyl-3-methyl-1H-imidazol-3-ium chloride | RefChem:432152 | 801-405-2

Standard CAS: 114569-84-5 Multi CAS: Yes
Basic Information Computed Properties Safety & Transport

Basic Information

CAS
114569-84-5
Multi CAS
Yes
Molecular Formula
C16H31ClN2
Molecular Weight
286.900000
Exact Mass
286.217577
SMILES
CCCCCCCCCCCCN1C=C[N+](=C1)C.[Cl-]
InChI
InChI=1S/C16H31N2.ClH/c1-3-4-5-6-7-8-9-10-11-12-13-18-15-14-17(2)16-18;/h14-16H,3-13H2,1-2H3;1H/q+1;/p-1
InChIKey
OPXNHKQUEXEWAM-UHFFFAOYSA-M
Synonyms
1-dodecyl-3-methyl-1H-imidazol-3-ium chloride RefChem:432152 801-405-2 1-DODECYL-3-METHYLIMIDAZOLIUM CHLORIDE MFCD03427606

Computed Properties

Structural Parameters

Heavy atom count
19
Aromatic heavy atom count
5
Fraction Csp3
0.81
Rotatable bonds
11
H-bond acceptors
1
Molar refractivity
77.45
TPSA
8.81

LogP / Solubility

WLOGP
1.24
MLOGP
1.1
XLogP3
1.24
Consensus LogP
1.19
Log S (ESOL)
-1.87
Class (ESOL)
Soluble
Log S (Ali)
-2.81
Class (Ali)
Moderately soluble
Log S (SILICOS-IT)
-3.87
Class (SILICOS-IT)
Poorly 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)
-3.59

Drug-likeness / Medicinal Chemistry

Lipinski
Yes
Ghose
No
Veber
No
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Brenk alerts
1
Leadlikeness
No
Synthetic Accessibility
1.5

Safety & Transport

Pictogram(s)
Irritant
Signal
Warning
GHS Hazard Statements
H315 (50%): Causes skin irritation [Warning Skin corrosion/irritation] H319 (50%): Causes serious eye irritation [Warning Serious eye damage/eye irritation]
Precautionary Statement Codes
P264, P264+P265, P280, P302+P352, P305+P351+P338, P321, P332+P317, P337+P317, and P362+P364

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