CAS RN: 1118916-80-5
4,5-dimethyl-1,3-bis-(2,4,6-trimethylphenyl)-3H-imidazol-1-ium chloride
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4 package records4 with current stock1 grade group
- Product code: starshine_CAS1118916-80-5
- Purity/Analytical Methods: >99.0%
1118916-80-5 / 4,5-dimethyl-1,3-bis(2,4,6-trimethylphenyl)imidazol-1-ium chloride
1,3-Dimesityl-4,5-dimethyl-1H-imidazol-3-ium chloride | 4,5-dimethyl-1,3-bis(2,4,6-trimethylphenyl)imidazol-1-ium;chloride | SCHEMBL819270
Basic Information
CAS
1118916-80-5
Multi CAS
No
Molecular Formula
C23H29ClN2
Molecular Weight
368.900000
Exact Mass
368.201927
SMILES
CC1=CC(=C(C(=C1)C)N2C=[N+](C(=C2C)C)C3=C(C=C(C=C3C)C)C)C.[Cl-]
InChI
InChI=1S/C23H29N2.ClH/c1-14-9-16(3)22(17(4)10-14)24-13-25(21(8)20(24)7)23-18(5)11-15(2)12-19(23)6;/h9-13H,1-8H3;1H/q+1;/p-1
InChIKey
DJVXHXYBTVBZMP-UHFFFAOYSA-M
Synonyms
1,3-Dimesityl-4,5-dimethyl-1H-imidazol-3-ium chloride
4,5-dimethyl-1,3-bis(2,4,6-trimethylphenyl)imidazol-1-ium;chloride
SCHEMBL819270
WLZ5082
MFCD34186968
Computed Properties
Structural Parameters
Heavy atom count
26
Aromatic heavy atom count
17
Fraction Csp3
0.35
Rotatable bonds
2
H-bond acceptors
1
Molar refractivity
105.2
TPSA
8.81
LogP / Solubility
WLOGP
2.23
MLOGP
1.98
XLogP3
2.23
Consensus LogP
2.15
Log S (ESOL)
-3.88
Class (ESOL)
Poorly soluble
Log S (Ali)
-4.19
Class (Ali)
Slightly soluble
Log S (SILICOS-IT)
-4.15
Class (SILICOS-IT)
Slightly soluble
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
No
Log Kp (skin permeation)
-3.39
Drug-likeness / Medicinal Chemistry
Lipinski
Yes
Ghose
Yes
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Brenk alerts
1
Leadlikeness
No
Synthetic Accessibility
2.5
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