![CAS 321915-72-4 1,12-Bis[4-methyl-5-(2-hydroxyethyl)thiazol-3-ium-3-yl]dodecane dibromide molecular structure](https://starshinechemical.com/wp-content/uploads/2023/05/321915-72-4.gif)
CAS RN: 321915-72-4
1,12-Bis[4-methyl-5-(2-hydroxyethyl)thiazol-3-ium-3-yl]dodecane dibromide
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- Product code: starshine_CAS321915-72-4
- Purity/Analytical Methods: >99.0%
321915-72-4 / 2-[3-[12-[5-(2-hydroxyethyl)-4-methyl-1,3-thiazol-3-ium-3-yl]dodecyl]-4-methyl-1,3-thiazol-3-ium-5-yl]ethanol dibromide
Basic Information
CAS
321915-72-4
Multi CAS
Yes
Molecular Formula
C24H42BR2N2O2S2
Molecular Weight
614.500000
Exact Mass
614.103400
InChI
InChI=1S/C24H42N2O2S2.2BrH/c1-21-23(13-17-27)29-19-25(21)15-11-9-7-5-3-4-6-8-10-12-16-26-20-30-24(14-18-28)22(26)2;;/h19-20,27-28H,3-18H2,1-2H3;2*1H/q+2;;/p-2
InChIKey
AFJCGBHHSKAACR-UHFFFAOYSA-L
Computed Properties
Structural Parameters
Heavy atom count
32
Aromatic heavy atom count
10
Fraction Csp3
0.75
Rotatable bonds
17
H-bond acceptors
4
H-bond donors
2
Molar refractivity
126.25
TPSA
48.22
LogP / Solubility
WLOGP
-1.32
MLOGP
-1.11
XLogP3
-1.32
Consensus LogP
-1.25
Log S (ESOL)
-1.93
Class (ESOL)
Soluble
Log S (Ali)
-3.65
Class (Ali)
Poorly soluble
Log S (SILICOS-IT)
-4.6
Class (SILICOS-IT)
Slightly soluble
ADME
GI absorption
Low
BBB permeant
No
P-gp substrate
No
CYP1A2 inhibitor
No
CYP2C19 inhibitor
No
CYP2C9 inhibitor
No
CYP2D6 inhibitor
No
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-7.41
Drug-likeness / Medicinal Chemistry
Lipinski
Yes
Ghose
No
Veber
No
Egan
Yes
Muegge
No
Bioavailability score
0.55
Brenk alerts
1
Leadlikeness
No
Synthetic Accessibility
2.5
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