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CAS 706785-83-3 N-methyl ,ethyl-Morpholinium bis((trifluoromethyl)sulfonyl)imide molecular structure lightbox
CAS RN: 706785-83-3

N-methyl ,ethyl-Morpholinium bis((trifluoromethyl)sulfonyl)imide

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  • Product code: starshine_CAS706785-83-3
  • Purity/Analytical Methods: >99.0%
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706785-83-3 / bis(trifluoromethylsulfonyl)azanide;4-ethyl-4-methylmorpholin-4-ium

Standard CAS: 706785-83-3 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
706785-83-3
Multi CAS
No
Molecular Formula
C9F6H16N2O5S2
Molecular Weight
410.400000
Exact Mass
410.040483
InChI
InChI=1S/C7H16NO.C2F6NO4S2/c1-3-8(2)4-6-9-7-5-8;3-1(4,5)14(10,11)9-15(12,13)2(6,7)8/h3-7H2,1-2H3;/q+1;-1
InChIKey
FBWSQIKCOAWUQM-UHFFFAOYSA-N

Computed Properties

Structural Parameters

Heavy atom count
24
Fraction Csp3
1
Rotatable bonds
3
H-bond acceptors
5
Molar refractivity
70.59
TPSA
91.61

LogP / Solubility

WLOGP
1.54
MLOGP
1.38
XLogP3
1.54
Consensus LogP
1.49
Log S (ESOL)
-3.16
Class (ESOL)
Poorly soluble
Log S (Ali)
-4.04
Class (Ali)
Slightly soluble
Log S (SILICOS-IT)
-3.97
Class (SILICOS-IT)
Poorly soluble

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
No
Log Kp (skin permeation)
-4.13

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

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