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CAS 3915-61-5 1-METHYL-2-P-DIMETHYLAMINO-STYRYL-QUINOLINIUM-IODIDE molecular structure lightbox
CAS RN: 3915-61-5

1-METHYL-2-P-DIMETHYLAMINO-STYRYL-QUINOLINIUM-IODIDE

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4 package records3 with current stock2 grade groups
Batch No.PackageAvailabilityLead TimeInquiry
Batchno.20250722 1g In stock Inquiry
Batchno.20260620 250mg In stock Inquiry
Batchno.20250106 5g In stock Inquiry
Batch No.PackageAvailabilityLead TimeInquiry
Batchno.20260110 250mg / 1g Out of stock 5-7 business days Inquiry
  • Product code: starshine_CAS3915-61-5
  • Purity/Analytical Methods: >99.0%
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3915-61-5 / N,N-dimethyl-4-[2-(1-methylquinolin-1-ium-2-yl)ethenyl]aniline iodide

Standard CAS: 3915-61-5 Multi CAS: Yes
Basic Information Computed Properties

Basic Information

CAS
3915-61-5
Multi CAS
Yes
Molecular Formula
C20H21In2
Molecular Weight
416.300000
Exact Mass
416.074950
InChI
InChI=1S/C20H21N2.HI/c1-21(2)18-12-8-16(9-13-18)10-14-19-15-11-17-6-4-5-7-20(17)22(19)3;/h4-15H,1-3H3;1H/q+1;/p-1
InChIKey
VGLNXCCOYCGRLG-UHFFFAOYSA-M

Computed Properties

Structural Parameters

Heavy atom count
23
Aromatic heavy atom count
16
Fraction Csp3
0.15
Rotatable bonds
3
H-bond acceptors
1
Molar refractivity
94.82
TPSA
7.12

LogP / Solubility

WLOGP
0.9
MLOGP
0.82
XLogP3
0.9
Consensus LogP
0.87
Log S (ESOL)
-3.31
Class (ESOL)
Poorly soluble
Log S (Ali)
-3.63
Class (Ali)
Poorly soluble
Log S (SILICOS-IT)
-3.48
Class (SILICOS-IT)
Poorly 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)
-4.62

Drug-likeness / Medicinal Chemistry

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

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