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CAS 541-22-0 Decamethonium Bromide molecular structure lightbox
CAS RN: 541-22-0

Decamethonium Bromide

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  • Product code: ICTD1314
  • Purity/Analytical Methods: >98.0%(T)
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541-22-0 / trimethyl-[10-(trimethylazaniumyl)decyl]azanium dibromide

Standard CAS: 541-22-0 Multi CAS: Yes
Basic Information Physical Properties Computed Properties

Basic Information

CAS
541-22-0
Multi CAS
Yes
Molecular Formula
C16H38BR2N2
Molecular Weight
418.300000
Exact Mass
418.138120
InChI
InChI=1S/C16H38N2.2BrH/c1-17(2,3)15-13-11-9-7-8-10-12-14-16-18(4,5)6;;/h7-16H2,1-6H3;2*1H/q+2;;/p-2
InChIKey
HLXQFVXURMXRPU-UHFFFAOYSA-L

Physical Properties

Melting Point
514 to 518 °F (NTP, 1992)
Physical Description
Crystals derived from methanol and acetone. (NTP, 1992)
State
Solid

Computed Properties

Structural Parameters

Heavy atom count
20
Fraction Csp3
1
Rotatable bonds
11
H-bond acceptors
2
Molar refractivity
82.73
TPSA
0.0000

LogP / Solubility

WLOGP
-2.47
MLOGP
-2.15
XLogP3
-2.47
Consensus LogP
-2.36
Log S (ESOL)
-0.15
Class (ESOL)
Very soluble
Log S (Ali)
-1.21
Class (Ali)
Soluble
Log S (SILICOS-IT)
-1.65
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)
-7.03

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
1.5

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