CAS RN: 173035-11-5
1,3-Dimesitylimidazolidin-2-ylidene
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2 package records2 with current stock1 grade group
- Product code: starshine_CAS173035-11-5
- Purity/Analytical Methods: >99.0%
173035-11-5 / 1,3-bis(2,4,6-trimethylphenyl)-4,5-dihydro-2H-imidazol-1-ium-2-ide
Basic Information
CAS
173035-11-5
Multi CAS
No
Molecular Formula
C21H26N2
Molecular Weight
306.400000
Exact Mass
306.209599
SMILES
CC1=CC(=C(C(=C1)C)N2CC[N+](=[C-]2)C3=C(C=C(C=C3C)C)C)C
InChI
InChI=1S/C21H26N2/c1-14-9-16(3)20(17(4)10-14)22-7-8-23(13-22)21-18(5)11-15(2)12-19(21)6/h9-12H,7-8H2,1-6H3
InChIKey
LSMWOQFDLBIYPM-UHFFFAOYSA-N
Computed Properties
Structural Parameters
Heavy atom count
23
Aromatic heavy atom count
12
Fraction Csp3
0.38
Rotatable bonds
2
H-bond acceptors
1
Molar refractivity
98.45
TPSA
6.25
LogP / Solubility
WLOGP
4.61
MLOGP
4.07
XLogP3
5.3
Consensus LogP
4.66
Log S (ESOL)
-4.9
Class (ESOL)
Slightly soluble
Log S (Ali)
-5.4
Class (Ali)
Slightly soluble
Log S (SILICOS-IT)
-5.72
Class (SILICOS-IT)
Slightly soluble
ADME
GI absorption
High
BBB permeant
No
P-gp substrate
No
CYP1A2 inhibitor
Yes
CYP2C19 inhibitor
Yes
CYP2C9 inhibitor
Yes
CYP2D6 inhibitor
Yes
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-1.32
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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