CAS RN: 13311-45-0
Tetrabutylammonium Triiodide
Product Availability
Choose a grade to view its available package options.
4 package records3 with current stock1 grade group
- Product code: SSC-039799
Historical Factory Record
Historical Supply Reference
This product has historical factory records. Recorded pack sizes and purity can be used as a supply reference, while project-specific availability is confirmed by inquiry.
- Pack sizes on record: 1g
- Available purity: ≥97%
- Inventory rows with stock: 0
- Bulk packaging: confirmed by inquiry
Reference Pack Sizes
Reference pack sizes are shown below. Final availability, packaging and delivery schedule are confirmed by inquiry.
| Pack Size | Recorded Purity | Available Qty | Ship From | Inquiry |
|---|---|---|---|---|
| 1g | ≥97% | 0 Out of Stock | Shanghai | Inquiry |
13311-45-0 / tris(tetrabutylazanium);triiodide
Basic Information
CAS
13311-45-0
Multi CAS
No
Molecular Formula
C48H108I3N3
Molecular Weight
1108.100000
Exact Mass
1107.567700
SMILES
CCCC[N+](CCCC)(CCCC)CCCC.CCCC[N+](CCCC)(CCCC)CCCC.CCCC[N+](CCCC)(CCCC)CCCC.[I-].[I-].[I-]
InChI
InChI=1S/3C16H36N.3HI/c3*1-5-9-13-17(14-10-6-2,15-11-7-3)16-12-8-4;;;/h3*5-16H2,1-4H3;3*1H/q3*+1;;;/p-3
InChIKey
MZYZRSVLEXUIRP-UHFFFAOYSA-K
Computed Properties
Structural Parameters
Heavy atom count
54
Fraction Csp3
1
Rotatable bonds
36
H-bond acceptors
3
Molar refractivity
238.08
TPSA
0.0000
LogP / Solubility
WLOGP
6.02
MLOGP
5.41
XLogP3
6.02
Consensus LogP
5.82
Log S (ESOL)
-8.13
Class (ESOL)
Insoluble
Log S (Ali)
-13
Class (Ali)
Insoluble
Log S (SILICOS-IT)
-16.18
Class (SILICOS-IT)
Insoluble
ADME
GI absorption
Low
BBB permeant
No
P-gp substrate
No
CYP1A2 inhibitor
No
CYP2C19 inhibitor
No
CYP2C9 inhibitor
Yes
CYP2D6 inhibitor
No
CYP3A4 inhibitor
Yes
Log Kp (skin permeation)
-5.2
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
Safety & Transport
Pictogram(s)
Irritant
Signal
Warning
GHS Hazard Statements
H315 (100%): Causes skin irritation [Warning Skin corrosion/irritation]
H319 (100%): Causes serious eye irritation [Warning Serious eye damage/eye irritation]
Precautionary Statement Codes
P264, P264+P265, P280, P302+P352, P305+P351+P338, P321, P332+P317, P337+P317, and P362+P364
