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CAS 1583244-17-0 1-(2,4,6-Trimethylphenyl)-3-(cyclododecyl)imidazolium tetrafluoroborate molecular structure lightbox
CAS RN: 1583244-17-0

1-(2,4,6-Trimethylphenyl)-3-(cyclododecyl)imidazolium tetrafluoroborate

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  • Product code: starshine_CAS1583244-17-0
  • Purity/Analytical Methods: >99.0%
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1583244-17-0 / 1-cyclododecyl-3-(2,4,6-trimethylphenyl)imidazol-1-ium tetrafluoroborate

Standard CAS: 1583244-17-0 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
1583244-17-0
Multi CAS
No
Molecular Formula
C24H37BF4N2
Molecular Weight
440.400000
Exact Mass
440.298592
SMILES
[B-](F)(F)(F)F.CC1=CC(=C(C(=C1)C)N2C=C[N+](=C2)C3CCCCCCCCCCC3)C
InChI
InChI=1S/C24H37N2.BF4/c1-20-17-21(2)24(22(3)18-20)26-16-15-25(19-26)23-13-11-9-7-5-4-6-8-10-12-14-23;2-1(3,4)5/h15-19,23H,4-14H2,1-3H3;/q+1;-1
InChIKey
OEXLYKBYNXEVNJ-UHFFFAOYSA-N

Computed Properties

Structural Parameters

Heavy atom count
31
Aromatic heavy atom count
11
Fraction Csp3
0.62
Rotatable bonds
2
H-bond acceptors
1
Molar refractivity
120.19
TPSA
8.81

LogP / Solubility

WLOGP
7.84
MLOGP
6.92
XLogP3
7.84
Consensus LogP
7.53
Log S (ESOL)
-7.64
Class (ESOL)
Insoluble
Log S (Ali)
-8.83
Class (Ali)
Insoluble
Log S (SILICOS-IT)
-9.27
Class (SILICOS-IT)
Insoluble

ADME

GI absorption
Low
BBB permeant
No
P-gp substrate
No
CYP1A2 inhibitor
Yes
CYP2C19 inhibitor
Yes
CYP2C9 inhibitor
Yes
CYP2D6 inhibitor
No
CYP3A4 inhibitor
Yes
Log Kp (skin permeation)
0.16

Drug-likeness / Medicinal Chemistry

Lipinski
Yes
Ghose
No
Veber
Yes
Egan
No
Muegge
No
Bioavailability score
0.55
Brenk alerts
1
Leadlikeness
No
Synthetic Accessibility
4

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