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CAS 148753-80-4 12-pyridin-1-ium-1-yldodecyl 2-methylprop-2-enoate,bromide molecular structure lightbox
CAS RN: 148753-80-4

12-pyridin-1-ium-1-yldodecyl 2-methylprop-2-enoate,bromide

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Batch No.PackageAvailabilityWarehouseInquiry
Batchno.20260305 100mg / 250mg / 1g / 5g Confirm by inquiry Shanghai Inquiry
  • Product code: starshine_CAS148753-80-4
  • Purity/Analytical Methods: >99.0%
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148753-80-4 / 12-pyridin-1-ium-1-yldodecyl 2-methylprop-2-enoate bromide

Standard CAS: 148753-80-4 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
148753-80-4
Multi CAS
No
Molecular Formula
C21H34BrNO2
Molecular Weight
412.400000
Exact Mass
411.177290
SMILES
CC(=C)C(=O)OCCCCCCCCCCCC[N+]1=CC=CC=C1.[Br-]
InChI
InChI=1S/C21H34NO2.BrH/c1-20(2)21(23)24-19-15-10-8-6-4-3-5-7-9-12-16-22-17-13-11-14-18-22;/h11,13-14,17-18H,1,3-10,12,15-16,19H2,2H3;1H/q+1;/p-1
InChIKey
NGRNLZCYRVFRFP-UHFFFAOYSA-M

Computed Properties

Structural Parameters

Heavy atom count
25
Aromatic heavy atom count
6
Fraction Csp3
0.62
Rotatable bonds
14
H-bond acceptors
2
Molar refractivity
98.58
TPSA
30.18

LogP / Solubility

WLOGP
2
MLOGP
1.78
XLogP3
2
Consensus LogP
1.93
Log S (ESOL)
-2.91
Class (ESOL)
Moderately soluble
Log S (Ali)
-4.38
Class (Ali)
Slightly soluble
Log S (SILICOS-IT)
-5.68
Class (SILICOS-IT)
Slightly soluble

ADME

GI absorption
High
BBB permeant
Yes
P-gp substrate
No
CYP1A2 inhibitor
No
CYP2C19 inhibitor
No
CYP2C9 inhibitor
No
CYP2D6 inhibitor
No
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-3.82

Drug-likeness / Medicinal Chemistry

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

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