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CAS 94630-53-2 1,1′-(DECANE-1,10-DIYL)BIS[4-AZA-1-AZONIABICYCLO[2.2.2]OCTANE] DIBROMIDE molecular structure lightbox
CAS RN: 94630-53-2

1,1′-(DECANE-1,10-DIYL)BIS[4-AZA-1-AZONIABICYCLO[2.2.2]OCTANE] DIBROMIDE

  • Product code: SSC-209757
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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 94630-53-2
Pack Size Recorded Purity Available Qty Ship From Inquiry
1g ＞95% 0 Out of Stock Beijing Inquiry

94630-53-2 / 1-[10-(4-aza-1-azoniabicyclo[2.2.2]octan-1-yl)decyl]-4-aza-1-azoniabicyclo[2.2.2]octane dibromide

Standard CAS: 94630-53-2 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
94630-53-2
Multi CAS
No
Molecular Formula
C22H44BR2N4
Molecular Weight
524.400000
Exact Mass
524.191220
InChI
InChI=1S/C22H44N4.2BrH/c1(3-5-7-15-25-17-9-23(10-18-25)11-19-25)2-4-6-8-16-26-20-12-24(13-21-26)14-22-26;;/h1-22H2;2*1H/q+2;;/p-2
InChIKey
YTGWJQLFKYWCCF-UHFFFAOYSA-L

Computed Properties

Structural Parameters

Heavy atom count
28
Fraction Csp3
1
Rotatable bonds
11
H-bond acceptors
2
Molar refractivity
109.27
TPSA
6.48

LogP / Solubility

WLOGP
-3.59
MLOGP
-3.12
XLogP3
-3.59
Consensus LogP
-3.43
Log S (ESOL)
-0.1
Class (ESOL)
Very soluble
Log S (Ali)
-1.27
Class (Ali)
Soluble
Log S (SILICOS-IT)
-1.41
Class (SILICOS-IT)
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)
-8.47

Drug-likeness / Medicinal Chemistry

Lipinski
Yes
Ghose
No
Veber
No
Egan
Yes
Muegge
No
Bioavailability score
0.55
Brenk alerts
1
Leadlikeness
No
Synthetic Accessibility
8

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