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CAS 68518-54-7 POLYQUATERNIUM-1 molecular structure lightbox
CAS RN: 68518-54-7

POLYQUATERNIUM-1

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1 package records1 with current stock1 grade group
Batch No.PackageAvailabilityWarehouseInquiry
Batchno.20250612 1g / 5g Confirm by inquiry Shanghai Inquiry
  • Product code: starshine_CAS68518-54-7
  • Purity/Analytical Methods: >99.0%
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68518-54-7 / dimethyl-bis[4-[tris(2-hydroxyethyl)azaniumyl]but-2-enyl]azanium trichloride

Standard CAS: 68518-54-7 Multi CAS: Yes
Basic Information Computed Properties

Basic Information

CAS
68518-54-7
Multi CAS
Yes
Molecular Formula
C22H48CL3N3O6
Molecular Weight
557.000000
Exact Mass
555.260869
InChI
InChI=1S/C22H48N3O6.3ClH/c1-23(2,7-3-5-9-24(11-17-26,12-18-27)13-19-28)8-4-6-10-25(14-20-29,15-21-30)16-22-31;;;/h3-6,26-31H,7-22H2,1-2H3;3*1H/q+3;;;/p-3
InChIKey
OTIWYSKRSMXGNK-UHFFFAOYSA-K

Computed Properties

Structural Parameters

Heavy atom count
34
Fraction Csp3
0.82
Rotatable bonds
20
H-bond acceptors
6
H-bond donors
6
Molar refractivity
122.09
TPSA
121.38

LogP / Solubility

WLOGP
-11.23
MLOGP
-9.84
XLogP3
-11.23
Consensus LogP
-10.77
Log S (ESOL)
5.1
Class (ESOL)
Highly soluble
Log S (Ali)
3.98
Class (Ali)
Highly soluble
Log S (SILICOS-IT)
3.64
Class (SILICOS-IT)
Highly soluble

ADME

GI absorption
Low
BBB permeant
No
P-gp substrate
Yes
CYP1A2 inhibitor
No
CYP2C19 inhibitor
No
CYP2C9 inhibitor
No
CYP2D6 inhibitor
No
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-14.09

Drug-likeness / Medicinal Chemistry

Lipinski
No
Ghose
No
Veber
No
Egan
Yes
Muegge
No
Bioavailability score
0.56
Brenk alerts
1
Leadlikeness
No
Synthetic Accessibility
2.5

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