[email protected]
CAS 178631-04-4 1-Methyl-3-n-octylimidazolium Bis(trifluoromethanesulfonyl)imide molecular structure lightbox
CAS RN: 178631-04-4

1-Methyl-3-n-octylimidazolium Bis(trifluoromethanesulfonyl)imide

  • Product code: SSC-079501
GET A QUOTE
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: 5g
  • Available purity: ＞97%
  • Inventory rows with stock: 0
  • Bulk packaging: confirmed by inquiry
Request Bulk Quote

Reference Pack Sizes

Reference pack sizes are shown below. Final availability, packaging and delivery schedule are confirmed by inquiry.

Recorded sizes, purity and stock details for CAS 178631-04-4
Pack Size Recorded Purity Available Qty Ship From Inquiry
5g ＞97% 0 Out of Stock Shenzhen Inquiry

178631-04-4 / bis(trifluoromethylsulfonyl)azanide;1-methyl-3-octylimidazol-1-ium

Standard CAS: 178631-04-4 Multi CAS: No
Basic Information Computed Properties Safety & Transport

Basic Information

CAS
178631-04-4
Multi CAS
No
Molecular Formula
C14H23F6N3O4S2
Molecular Weight
475.500000
Exact Mass
475.103418
SMILES
CCCCCCCCN1C=C[N+](=C1)C.C(F)(F)(F)S(=O)(=O)[N-]S(=O)(=O)C(F)(F)F
InChI
InChI=1S/C12H23N2.C2F6NO4S2/c1-3-4-5-6-7-8-9-14-11-10-13(2)12-14;3-1(4,5)14(10,11)9-15(12,13)2(6,7)8/h10-12H,3-9H2,1-2H3;/q+1;-1
InChIKey
LECQXINNQGHJBM-UHFFFAOYSA-N

Computed Properties

Structural Parameters

Heavy atom count
29
Aromatic heavy atom count
5
Fraction Csp3
0.79
Rotatable bonds
9
H-bond acceptors
5
Molar refractivity
92.29
TPSA
91.19

LogP / Solubility

WLOGP
3.73
MLOGP
3.32
XLogP3
3.73
Consensus LogP
3.59
Log S (ESOL)
-4.67
Class (ESOL)
Slightly soluble
Log S (Ali)
-6.15
Class (Ali)
Insoluble
Log S (SILICOS-IT)
-6.93
Class (SILICOS-IT)
Insoluble

ADME

GI absorption
High
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)
-2.97

Drug-likeness / Medicinal Chemistry

Lipinski
Yes
Ghose
Yes
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Brenk alerts
1
Leadlikeness
No
Synthetic Accessibility
2.5

Safety & Transport

Pictogram(s)
Acute Toxic Irritant
Signal
Danger
GHS Hazard Statements
H301 (33.3%): Toxic if swallowed [Danger Acute toxicity, oral] H315 (33.3%): Causes skin irritation [Warning Skin corrosion/irritation] H319 (33.3%): Causes serious eye irritation [Warning Serious eye damage/eye irritation] H412 (33.3%): Harmful to aquatic life with long lasting effects [Hazardous to the aquatic environment, long-term hazard]
Precautionary Statement Codes
P264, P264+P265, P270, P273, P280, P301+P316, P302+P352, P305+P351+P338, P321, P330, P332+P317, P337+P317, P362+P364, P405, and P501

Customers Also Viewed

Get In Touch

Contact Us