CAS RN: 120692-27-5
N-(3-(4-Benzoylphenoxy)propyl)-N,N-dimethyloctadecan-1-ammonium bromide
Product Availability
Choose a grade to view its available package options.
1 package records0 with current stock1 grade group
| Batch No. | Package | Availability | Lead Time | Inquiry |
|---|---|---|---|---|
| Batchno.20250130 | 1g / 5g / 10g | Out of stock | 8-10 business days | Inquiry |
- Product code: starshine_CAS120692-27-5
- Purity/Analytical Methods: >99.0%
120692-27-5 / 3-(4-benzoylphenoxy)propyl-dimethyl-octadecylazanium bromide
N-(3-(4-Benzoylphenoxy)propyl)-N,N-dimethyloctadecan-1-aminium bromide | N-(3-(4-Benzoylphenoxy)propyl)-N,N-dimethyloctadecan-1-ammonium bromide | G81071
Basic Information
CAS
120692-27-5
Multi CAS
No
Molecular Formula
C36H58BrNO2
Molecular Weight
616.800000
Exact Mass
615.365090
SMILES
CCCCCCCCCCCCCCCCCC[N+](C)(C)CCCOC1=CC=C(C=C1)C(=O)C2=CC=CC=C2.[Br-]
InChI
InChI=1S/C36H58NO2.BrH/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-22-30-37(2,3)31-23-32-39-35-28-26-34(27-29-35)36(38)33-24-20-19-21-25-33;/h19-21,24-29H,4-18,22-23,30-32H2,1-3H3;1H/q+1;/p-1
InChIKey
OMXGWFKZBDFSKA-UHFFFAOYSA-M
Synonyms
N-(3-(4-Benzoylphenoxy)propyl)-N,N-dimethyloctadecan-1-aminium bromide
N-(3-(4-Benzoylphenoxy)propyl)-N,N-dimethyloctadecan-1-ammonium bromide
G81071
N-(3-(4-Benzoylphenoxy)propyl)-N,N-dimethyloctadecan-1-ammonium bromide, 95%
Computed Properties
Structural Parameters
Heavy atom count
40
Aromatic heavy atom count
12
Fraction Csp3
0.64
Rotatable bonds
24
H-bond acceptors
2
Molar refractivity
167.82
TPSA
26.3
LogP / Solubility
WLOGP
7.03
MLOGP
6.24
XLogP3
7.03
Consensus LogP
6.77
Log S (ESOL)
-6.73
Class (ESOL)
Insoluble
Log S (Ali)
-9.69
Class (Ali)
Insoluble
Log S (SILICOS-IT)
-12.38
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)
-1.49
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
4
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