![CAS 1414469-59-2 2,2′,2′-[1,3,5-Triazine-2,4,6-triyltris(oxy-4,1-phenylenecarbonyloxy)]tris[N,N,N-trimethyl-ethanaminium tri-iodide molecular structure](https://starshinechemical.com/wp-content/uploads/2023/05/1414469-59-2.gif)
CAS RN: 1414469-59-2
2,2′,2′-[1,3,5-Triazine-2,4,6-triyltris(oxy-4,1-phenylenecarbonyloxy)]tris[N,N,N-trimethyl-ethanaminium tri-iodide
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.20250514 | 10mg / 25mg / 100mg | Out of stock | 5-7 business days | Inquiry |
- Product code: starshine_CAS1414469-59-2
- Purity/Analytical Methods: >99.0%
1414469-59-2 / 2-[4-[[4,6-bis[4-[2-(trimethylazaniumyl)ethoxycarbonyl]phenoxy]-1,3,5-triazin-2-yl]oxy]benzoyl]oxyethyl-trimethylazanium triiodide
Basic Information
CAS
1414469-59-2
Multi CAS
No
Molecular Formula
C39H51I3N6O9
Molecular Weight
1128.600000
Exact Mass
1128.085200
SMILES
C[N+](C)(C)CCOC(=O)C1=CC=C(C=C1)OC2=NC(=NC(=N2)OC3=CC=C(C=C3)C(=O)OCC[N+](C)(C)C)OC4=CC=C(C=C4)C(=O)OCC[N+](C)(C)C.[I-].[I-].[I-]
InChI
InChI=1S/C39H51N6O9.3HI/c1-43(2,3)22-25-49-34(46)28-10-16-31(17-11-28)52-37-40-38(53-32-18-12-29(13-19-32)35(47)50-26-23-44(4,5)6)42-39(41-37)54-33-20-14-30(15-21-33)36(48)51-27-24-45(7,8)9;;;/h10-21H,22-27H2,1-9H3;3*1H/q+3;;;/p-3
InChIKey
SGOMELGTKOLYEZ-UHFFFAOYSA-K
Computed Properties
Structural Parameters
Heavy atom count
57
Aromatic heavy atom count
24
Fraction Csp3
0.38
Rotatable bonds
18
H-bond acceptors
12
Molar refractivity
198.92
TPSA
145.26
LogP / Solubility
WLOGP
-4.15
MLOGP
-3.54
XLogP3
-4.15
Consensus LogP
-3.95
Log S (ESOL)
-3.35
Class (ESOL)
Poorly soluble
Log S (Ali)
-5.82
Class (Ali)
Slightly soluble
Log S (SILICOS-IT)
-5.71
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)
-12.55
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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