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CAS 959-81-9 4-(4-(DIMETHYLAMINO)STYRYL)-N-METHYLPYRIDINIUM IODIDE molecular structure lightbox
CAS RN: 959-81-9

4-(4-(DIMETHYLAMINO)STYRYL)-N-METHYLPYRIDINIUM IODIDE

  • Product code: SSC-211562
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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 959-81-9
Pack Size Recorded Purity Available Qty Ship From Inquiry
1g ≥95% 0 Out of Stock Shenzhen Inquiry

959-81-9 / N,N-dimethyl-4-[2-(1-methylpyridin-1-ium-4-yl)ethenyl]aniline iodide

Standard CAS: 959-81-9 Multi CAS: Yes
Basic Information Computed Properties

Basic Information

CAS
959-81-9
Multi CAS
Yes
Molecular Formula
C16H19In2
Molecular Weight
366.240000
Exact Mass
366.059300
InChI
InChI=1S/C16H19N2.HI/c1-17(2)16-8-6-14(7-9-16)4-5-15-10-12-18(3)13-11-15;/h4-13H,1-3H3;1H/q+1;/p-1
InChIKey
UJNFDSOJKNOBIA-UHFFFAOYSA-M

Computed Properties

Structural Parameters

Heavy atom count
19
Aromatic heavy atom count
12
Fraction Csp3
0.19
Rotatable bonds
3
H-bond acceptors
1
Molar refractivity
77.32
TPSA
7.12

LogP / Solubility

WLOGP
-0.25
MLOGP
-0.2
XLogP3
-0.25
Consensus LogP
-0.23
Log S (ESOL)
-2.22
Class (ESOL)
Moderately soluble
Log S (Ali)
-2.38
Class (Ali)
Moderately soluble
Log S (SILICOS-IT)
-2.19
Class (SILICOS-IT)
Moderately 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)
-5.13

Drug-likeness / Medicinal Chemistry

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

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