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CAS 1173050-17-3 (2S,6S)-2,6-di-tert-butyl-1,2,3,5,6,7-hexahydroiMidazo[1,2-a]iMidazol-4-iuM iodide molecular structure lightbox
CAS RN: 1173050-17-3

(2S,6S)-2,6-di-tert-butyl-1,2,3,5,6,7-hexahydroiMidazo[1,2-a]iMidazol-4-iuM iodide

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  • Product code: starshine_CAS1173050-17-3
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1173050-17-3 / (2S,6S)-2,6-ditert-butyl-1,2,3,5,6,7-hexahydroimidazo[1,2-a]imidazol-4-ium iodide

(2S,6S)-2,6-Di-tert-butyl-1,2,3,5,6,7-hexahydroimidazo[1,2-a]imidazol-4-ium iodide | (2S,6S)-2,6-ditert-butyl-1,2,3,5,6,7-hexahydroimidazo[1,2-a]imidazol-4-ium;iodide | (2S,6S)-2,6-Di-tert-butyl-1,2,3,5,6,7-hexahydroimidazo[1,2-a]imidazol-4-iumiodide

Standard CAS: 1173050-17-3 Multi CAS: Yes
Basic Information Computed Properties

Basic Information

CAS
1173050-17-3
Multi CAS
Yes
Molecular Formula
C13H26IN3
Molecular Weight
351.270000
Exact Mass
351.117150
SMILES
CC(C)(C)[C@H]1C[N+]2=C(N1)N[C@H](C2)C(C)(C)C.[I-]
InChI
InChI=1S/C13H25N3.HI/c1-12(2,3)9-7-16-8-10(13(4,5)6)15-11(16)14-9;/h9-10H,7-8H2,1-6H3,(H,14,15);1H/t9-,10-;/m1./s1
InChIKey
WUQJZPODVWGKFI-DHTOPLTISA-N
Synonyms
(2S,6S)-2,6-Di-tert-butyl-1,2,3,5,6,7-hexahydroimidazo[1,2-a]imidazol-4-ium iodide (2S,6S)-2,6-ditert-butyl-1,2,3,5,6,7-hexahydroimidazo[1,2-a]imidazol-4-ium;iodide (2S,6S)-2,6-Di-tert-butyl-1,2,3,5,6,7-hexahydroimidazo[1,2-a]imidazol-4-iumiodide DTXSID10855886 DB-321977

Computed Properties

Structural Parameters

Heavy atom count
17
Fraction Csp3
0.92
Rotatable bonds
2
H-bond acceptors
2
H-bond donors
2
Molar refractivity
67.76
TPSA
27.07

LogP / Solubility

WLOGP
-1.61
MLOGP
-1.39
XLogP3
-1.61
Consensus LogP
-1.54
Log S (ESOL)
-1.01
Class (ESOL)
Soluble
Log S (Ali)
-1.28
Class (Ali)
Soluble
Log S (SILICOS-IT)
-0.61
Class (SILICOS-IT)
Very 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

Drug-likeness / Medicinal Chemistry

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

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