CAS RN: 21054-72-8
1-DODECYL-2-METHYL-3-BENZYLIMIDAZOLIUM CHLORIDE
Product Availability
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2 package records0 with current stock1 grade group
- Product code: starshine_CAS21054-72-8
- Purity/Analytical Methods: >99.0%
21054-72-8 / 1-benzyl-3-dodecyl-2-methylimidazol-1-ium chloride
Basic Information
CAS
21054-72-8
Multi CAS
No
Molecular Formula
C23H37ClN2
Molecular Weight
377.000000
Exact Mass
376.264527
SMILES
CCCCCCCCCCCCN1C=C[N+](=C1C)CC2=CC=CC=C2.[Cl-]
InChI
InChI=1S/C23H37N2.ClH/c1-3-4-5-6-7-8-9-10-11-15-18-24-19-20-25(22(24)2)21-23-16-13-12-14-17-23;/h12-14,16-17,19-20H,3-11,15,18,21H2,1-2H3;1H/q+1;/p-1
InChIKey
PBODPHKDNYVCEJ-UHFFFAOYSA-M
Computed Properties
Structural Parameters
Heavy atom count
26
Aromatic heavy atom count
11
Fraction Csp3
0.61
Rotatable bonds
13
H-bond acceptors
1
Molar refractivity
106.75
TPSA
8.81
LogP / Solubility
WLOGP
3.06
MLOGP
2.71
XLogP3
3.06
Consensus LogP
2.94
Log S (ESOL)
-3.56
Class (ESOL)
Poorly soluble
Log S (Ali)
-4.86
Class (Ali)
Slightly soluble
Log S (SILICOS-IT)
-6.21
Class (SILICOS-IT)
Insoluble
ADME
GI absorption
High
BBB permeant
Yes
P-gp substrate
No
CYP1A2 inhibitor
Yes
CYP2C19 inhibitor
Yes
CYP2C9 inhibitor
Yes
CYP2D6 inhibitor
No
CYP3A4 inhibitor
Yes
Log Kp (skin permeation)
-2.85
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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