CAS RN: 1360461-69-3
N-(4-carboxybenzyl)-N,N-diMethyl-2,3-bis(oleoyloxy)propan-1-aMiniuM
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.20250714 | 25mg | Out of stock | 8-10 business days | Inquiry |
- Product code: starshine_CAS1360461-69-3
- Purity/Analytical Methods: >99.0%
1360461-69-3 / 4-[[2,3-bis[[(Z)-octadec-9-enoyl]oxy]propyl-dimethylazaniumyl]methyl]benzoate
Basic Information
CAS
1360461-69-3
Multi CAS
No
Molecular Formula
C49H83NO6
Molecular Weight
782.200000
Exact Mass
781.622039
SMILES
CCCCCCCC/C=C\CCCCCCCC(=O)OCC(C[N+](C)(C)CC1=CC=C(C=C1)C(=O)[O-])OC(=O)CCCCCCC/C=C\CCCCCCCC
InChI
InChI=1S/C49H83NO6/c1-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-35-47(51)55-43-46(42-50(3,4)41-44-37-39-45(40-38-44)49(53)54)56-48(52)36-34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-2/h19-22,37-40,46H,5-18,23-36,41-43H2,1-4H3/b21-19-,22-20-
InChIKey
NYZTVPYNKWYMIW-WRBBJXAJSA-N
Computed Properties
Structural Parameters
Heavy atom count
56
Aromatic heavy atom count
6
Fraction Csp3
0.73
Rotatable bonds
38
H-bond acceptors
6
Molar refractivity
231.19
TPSA
92.73
LogP / Solubility
WLOGP
12.16
MLOGP
10.77
XLogP3
16.7
Consensus LogP
13.21
Log S (ESOL)
-9.92
Class (ESOL)
Insoluble
Log S (Ali)
-14.75
Class (Ali)
Insoluble
Log S (SILICOS-IT)
-19.39
Class (SILICOS-IT)
Insoluble
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
Yes
Log Kp (skin permeation)
1.14
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
4.5
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![CAS 1360540-81-3 1-(2,3-dihydrobenzo[b][1,4]dioxin-6-yl)-4-phenylbutane-1,4-dione molecular structure](https://starshinechemical.com/wp-content/uploads/2023/05/1360540-81-3.gif)
