![CAS 1583244-12-5 1-(2,4,6-Trimethylphenyl)-3-[(1R,2R,3R,5S)-(-)-isopinocampheyl]imidazolium chloride molecular structure](https://starshinechemical.com/wp-content/uploads/2023/05/1583244-12-5.gif)
CAS RN: 1583244-12-5
1-(2,4,6-Trimethylphenyl)-3-[(1R,2R,3R,5S)-(-)-isopinocampheyl]imidazolium chloride
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2 package records0 with current stock2 grade groups
- Product code: starshine_CAS1583244-12-5
- Purity/Analytical Methods: >99.0%
1583244-12-5 / 1-[(1R,2R,3R,5S)-2,6,6-trimethyl-3-bicyclo[3.1.1]heptanyl]-3-(2,4,6-trimethylphenyl)imidazol-1-ium chloride
Basic Information
CAS
1583244-12-5
Multi CAS
No
Molecular Formula
C22H31ClN2
Molecular Weight
358.900000
Exact Mass
358.217577
SMILES
C[C@@H]1[C@H]2C[C@H](C2(C)C)C[C@H]1[N+]3=CN(C=C3)C4=C(C=C(C=C4C)C)C.[Cl-]
InChI
InChI=1S/C22H31N2.ClH/c1-14-9-15(2)21(16(3)10-14)24-8-7-23(13-24)20-12-18-11-19(17(20)4)22(18,5)6;/h7-10,13,17-20H,11-12H2,1-6H3;1H/q+1;/p-1/t17-,18+,19-,20-;/m1./s1
InChIKey
INZQCQFSBPULGX-BOJUQBCTSA-M
Computed Properties
Structural Parameters
Heavy atom count
25
Aromatic heavy atom count
11
Fraction Csp3
0.59
Rotatable bonds
2
H-bond acceptors
1
Molar refractivity
98.37
TPSA
8.81
LogP / Solubility
WLOGP
1.94
MLOGP
1.72
XLogP3
1.94
Consensus LogP
1.87
Log S (ESOL)
-3.48
Class (ESOL)
Poorly soluble
Log S (Ali)
-3.9
Class (Ali)
Poorly soluble
Log S (SILICOS-IT)
-3.84
Class (SILICOS-IT)
Poorly soluble
ADME
GI absorption
High
BBB permeant
Yes
P-gp substrate
No
CYP1A2 inhibitor
Yes
CYP2C19 inhibitor
No
CYP2C9 inhibitor
No
CYP2D6 inhibitor
No
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-3.53
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
7.5
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