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CAS 120418-31-7 1,1′-CARBONYLBIS(3-METHYLIMIDAZOLIUM) TRIFLATE molecular structure lightbox
CAS RN: 120418-31-7

1,1′-CARBONYLBIS(3-METHYLIMIDAZOLIUM) TRIFLATE

Product Availability

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1 package records0 with current stock1 grade group
Batch No.PackageAvailabilityLead TimeInquiry
Batchno.20260624 100mg / 250mg / 1g / 5g / 10g Out of stock 15 business days Inquiry
  • Product code: SSC-021385
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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: >95%
  • Inventory rows with stock: 0
  • Bulk packaging: confirmed by inquiry
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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 120418-31-7
Pack Size Recorded Purity Available Qty Ship From Inquiry
1g >95% 0 Out of Stock Shenzhen Inquiry

120418-31-7 / bis(3-methylimidazol-3-ium-1-yl)methanone;bis(trifluoromethanesulfonate)

1,1'-CARBONYLBIS(3-METHYLIMIDAZOLIUM) TRIFLATE | 1,1'-Carbonylbis(3-methyl-1H-imidazol-3-ium) trifluoromethanesulfonate | MFCD00269944

Standard CAS: 120418-31-7 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
120418-31-7
Multi CAS
No
Molecular Formula
C11H12F6N4O7S2
Molecular Weight
490.400000
Exact Mass
490.005160
SMILES
C[N+]1=CN(C=C1)C(=O)N2C=C[N+](=C2)C.C(F)(F)(F)S(=O)(=O)[O-].C(F)(F)(F)S(=O)(=O)[O-]
InChI
InChI=1S/C9H12N4O.2CHF3O3S/c1-10-3-5-12(7-10)9(14)13-6-4-11(2)8-13;2*2-1(3,4)8(5,6)7/h3-8H,1-2H3;2*(H,5,6,7)/q+2;;/p-2
InChIKey
BWBZTXSPTHTBBM-UHFFFAOYSA-L
Synonyms
1,1'-CARBONYLBIS(3-METHYLIMIDAZOLIUM) TRIFLATE 1,1'-Carbonylbis(3-methyl-1H-imidazol-3-ium) trifluoromethanesulfonate MFCD00269944 C11H12F6N4O7S2 1,1'-Carbonylbis(3-methyl-1H-imidazol-3-ium) bis(trifluoromethanesulfonate)

Computed Properties

Structural Parameters

Heavy atom count
30
Aromatic heavy atom count
10
Fraction Csp3
0.36
H-bond acceptors
9
Molar refractivity
78.91
TPSA
149.09

LogP / Solubility

WLOGP
-0.44
MLOGP
-0.35
XLogP3
-0.44
Consensus LogP
-0.41
Log S (ESOL)
-2.85
Class (ESOL)
Moderately soluble
Log S (Ali)
-3.26
Class (Ali)
Poorly soluble
Log S (SILICOS-IT)
-2.48
Class (SILICOS-IT)
Moderately 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)
-6.03

Drug-likeness / Medicinal Chemistry

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

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