CAS RN: 126115-86-4
N-Octadecyl-4-stilbazole Bromide
CAS 126115-86-4, known as N-Octadecyl-4-stilbazole Bromide, is a chemical compound with a molecular formula of C31H48BrN and a molecular weight of 514.64 . Starshine Chemical supplies premium 126115-86-4 directly from stock, offering flexible packaging sizes and various purity grades (e.g., ≥95%) to meet your exact R&D and manufacturing needs.
- Product code: ICTO0192
- Purity/Analytical Methods: >97.0%(T)
126115-86-4 / 1-octadecyl-4-[(E)-2-phenylethenyl]pyridin-1-ium bromide
Basic Information
CAS
126115-86-4
Multi CAS
No
Molecular Formula
C31H48BrN
Molecular Weight
514.600000
Exact Mass
513.297010
SMILES
CCCCCCCCCCCCCCCCCC[N+]1=CC=C(C=C1)/C=C/C2=CC=CC=C2.[Br-]
InChI
InChI=1S/C31H48N.BrH/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-20-27-32-28-25-31(26-29-32)24-23-30-21-18-17-19-22-30;/h17-19,21-26,28-29H,2-16,20,27H2,1H3;1H/q+1;/p-1/b24-23+;
InChIKey
FEIYCOMNTWABLV-XMXXDQCKSA-M
Computed Properties
Structural Parameters
Heavy atom count
33
Aromatic heavy atom count
12
Fraction Csp3
0.58
Rotatable bonds
19
H-bond acceptors
1
Molar refractivity
141.55
TPSA
3.88
LogP / Solubility
WLOGP
6.41
MLOGP
5.68
XLogP3
6.41
Consensus LogP
6.17
Log S (ESOL)
-6.08
Class (ESOL)
Insoluble
Log S (Ali)
-8.41
Class (Ali)
Insoluble
Log S (SILICOS-IT)
-10.61
Class (SILICOS-IT)
Insoluble
ADME
GI absorption
Low
BBB permeant
No
P-gp substrate
No
CYP1A2 inhibitor
No
CYP2C19 inhibitor
Yes
CYP2C9 inhibitor
Yes
CYP2D6 inhibitor
No
CYP3A4 inhibitor
Yes
Log Kp (skin permeation)
-1.31
Drug-likeness / Medicinal Chemistry
Lipinski
No
Ghose
No
Veber
No
Egan
No
Muegge
No
Bioavailability score
0.17
Brenk alerts
1
Leadlikeness
No
Synthetic Accessibility
2.5
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- CAS RN: 26576-85-2
- Product Code: ICTB3104
- Purity/Analytical method: >98.0%(T)(HPLC)
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