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CAS 3065-79-0 3,3′-DIETHYL-9-METHYLTHIACARBOCYANINE IODIDE molecular structure lightbox
CAS RN: 3065-79-0

3,3′-DIETHYL-9-METHYLTHIACARBOCYANINE IODIDE

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3 package records2 with current stock2 grade groups
Batch No.PackageAvailabilityLead TimeInquiry
Batchno.20250301 250mg In stock Inquiry
Batchno.20250912 50mg In stock Inquiry
Batch No.PackageAvailabilityLead TimeInquiry
Batchno.20250412 100mg Out of stock 15 business days Inquiry
  • Product code: starshine_CAS3065-79-0
  • Purity/Analytical Methods: >99.0%
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3065-79-0 / 3-ethyl-2-[3-(3-ethyl-1,3-benzothiazol-3-ium-2-yl)-2-methylprop-2-enylidene]-1,3-benzothiazole iodide

Standard CAS: 3065-79-0 Multi CAS: Yes
Basic Information Computed Properties

Basic Information

CAS
3065-79-0
Multi CAS
Yes
Molecular Formula
C22H23In2S2
Molecular Weight
506.500000
Exact Mass
506.034740
InChI
InChI=1S/C22H23N2S2.HI/c1-4-23-17-10-6-8-12-19(17)25-21(23)14-16(3)15-22-24(5-2)18-11-7-9-13-20(18)26-22;/h6-15H,4-5H2,1-3H3;1H/q+1;/p-1
InChIKey
SAEMBGFHGROQJZ-UHFFFAOYSA-M

Computed Properties

Structural Parameters

Heavy atom count
27
Aromatic heavy atom count
15
Fraction Csp3
0.23
Rotatable bonds
4
H-bond acceptors
3
Molar refractivity
114.75
TPSA
7.12

LogP / Solubility

WLOGP
3.09
MLOGP
2.76
XLogP3
3.09
Consensus LogP
2.98
Log S (ESOL)
-5.07
Class (ESOL)
Slightly soluble
Log S (Ali)
-5.94
Class (Ali)
Slightly soluble
Log S (SILICOS-IT)
-6
Class (SILICOS-IT)
Slightly soluble

ADME

GI absorption
High
BBB permeant
Yes
P-gp substrate
No
CYP1A2 inhibitor
No
CYP2C19 inhibitor
Yes
CYP2C9 inhibitor
Yes
CYP2D6 inhibitor
Yes
CYP3A4 inhibitor
Yes
Log Kp (skin permeation)
-3.62

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
3

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