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CAS 1312310-16-9 3,3′-(Butane-1,4-diyl)bis(1-vinyl-3-imidazolium) Bis(trifluoromethanesulfonyl)imide molecular structure lightbox
CAS RN: 1312310-16-9

3,3′-(Butane-1,4-diyl)bis(1-vinyl-3-imidazolium) Bis(trifluoromethanesulfonyl)imide

  • Product code: SSC-037962
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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 1312310-16-9
Pack Size Recorded Purity Available Qty Ship From Inquiry
1g ≥95% 0 Out of Stock Beijing Inquiry

1312310-16-9 / bis(bis(trifluoromethylsulfonyl)azanide);1-ethenyl-3-[4-(3-ethenylimidazol-1-ium-1-yl)butyl]imidazol-3-ium

Standard CAS: 1312310-16-9 Multi CAS: No
Basic Information Computed Properties Safety & Transport

Basic Information

CAS
1312310-16-9
Multi CAS
No
Molecular Formula
C18H20F12N6O8S4
Molecular Weight
804.600000
Exact Mass
804.003384
SMILES
C=CN1C=C[N+](=C1)CCCC[N+]2=CN(C=C2)C=C.C(F)(F)(F)S(=O)(=O)[N-]S(=O)(=O)C(F)(F)F.C(F)(F)(F)S(=O)(=O)[N-]S(=O)(=O)C(F)(F)F
InChI
InChI=1S/C14H20N4.2C2F6NO4S2/c1-3-15-9-11-17(13-15)7-5-6-8-18-12-10-16(4-2)14-18;2*3-1(4,5)14(10,11)9-15(12,13)2(6,7)8/h3-4,9-14H,1-2,5-8H2;;/q+2;2*-1
InChIKey
DHLTUSHCPNNNKG-UHFFFAOYSA-N

Computed Properties

Structural Parameters

Heavy atom count
48
Aromatic heavy atom count
10
Fraction Csp3
0.44
Rotatable bonds
11
H-bond acceptors
10
Molar refractivity
137.88
TPSA
182.38

LogP / Solubility

WLOGP
3.66
MLOGP
3.3
XLogP3
3.66
Consensus LogP
3.54
Log S (ESOL)
-6.57
Class (ESOL)
Insoluble
Log S (Ali)
-8.8
Class (Ali)
Insoluble
Log S (SILICOS-IT)
-9.25
Class (SILICOS-IT)
Insoluble

ADME

GI absorption
Low
BBB permeant
No
P-gp substrate
No
CYP1A2 inhibitor
No
CYP2C19 inhibitor
Yes
CYP2C9 inhibitor
No
CYP2D6 inhibitor
No
CYP3A4 inhibitor
Yes
Log Kp (skin permeation)
-5.03

Drug-likeness / Medicinal Chemistry

Lipinski
Yes
Ghose
No
Veber
No
Egan
No
Muegge
No
Bioavailability score
0.55
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

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