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CAS 20863-50-7 N,N,N-trimethyl-1-(pyridin-4-yl)methanaminium iodide molecular structure lightbox
CAS RN: 20863-50-7

N,N,N-trimethyl-1-(pyridin-4-yl)methanaminium iodide

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Batch No.PackageAvailabilityLead TimeInquiry
Batchno.20250113 100mg / 250mg / 1g Out of stock 8-10 business days Inquiry
  • Product code: starshine_CAS20863-50-7
  • Purity/Analytical Methods: >99.0%
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20863-50-7 / trimethyl(pyridin-4-ylmethyl)azanium iodide

Standard CAS: 20863-50-7 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
20863-50-7
Multi CAS
No
Molecular Formula
C9H15IN2
Molecular Weight
278.130000
Exact Mass
278.028000
SMILES
C[N+](C)(C)CC1=CC=NC=C1.[I-]
InChI
InChI=1S/C9H15N2.HI/c1-11(2,3)8-9-4-6-10-7-5-9;/h4-7H,8H2,1-3H3;1H/q+1;/p-1
InChIKey
RBTUWEPPTFOMMX-UHFFFAOYSA-M

Computed Properties

Structural Parameters

Heavy atom count
12
Aromatic heavy atom count
6
Fraction Csp3
0.44
Rotatable bonds
2
H-bond acceptors
1
Molar refractivity
45.97
TPSA
12.89

LogP / Solubility

WLOGP
-1.71
MLOGP
-1.49
XLogP3
-1.71
Consensus LogP
-1.64
Log S (ESOL)
-0.73
Class (ESOL)
Very soluble
Log S (Ali)
-0.61
Class (Ali)
Very soluble
Log S (SILICOS-IT)
-0.29
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)
-5.63

Drug-likeness / Medicinal Chemistry

Lipinski
Yes
Ghose
No
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Brenk alerts
1
Leadlikeness
Yes
Synthetic Accessibility
1.5

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