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CAS 945529-56-6 Cyanine 3 Monofunctional Hexanoic Acid Dye, Succinimidyl Ester, Potassium Salt 85% molecular structure lightbox
CAS RN: 945529-56-6

Cyanine 3 Monofunctional Hexanoic Acid Dye, Succinimidyl Ester, Potassium Salt 85%

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Batch No.PackageAvailabilityLead TimeInquiry
Batchno.20250325 50mg Out of stock 8-10 business days Inquiry
  • Product code: starshine_CAS945529-56-6
  • Purity/Analytical Methods: >99.0%
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945529-56-6 / potassium 2-[3-[1-[6-(2,5-dioxopyrrolidin-1-yl)oxy-6-oxohexyl]-3,3-dimethyl-5-sulfonatoindol-1-ium-2-yl]prop-2-enylidene]-1-ethyl-3,3-dimethylindole-5-sulfonate

Standard CAS: 945529-56-6 Multi CAS: Yes
Basic Information Computed Properties

Basic Information

CAS
945529-56-6
Multi CAS
Yes
Molecular Formula
C35H40KN3O10S2
Molecular Weight
765.900000
Exact Mass
765.179218
InChI
InChI=1S/C35H41N3O10S2.K/c1-6-36-27-16-14-23(49(42,43)44)21-25(27)34(2,3)29(36)11-10-12-30-35(4,5)26-22-24(50(45,46)47)15-17-28(26)37(30)20-9-7-8-13-33(41)48-38-31(39)18-19-32(38)40;/h10-12,14-17,21-22H,6-9,13,18-20H2,1-5H3,(H-,42,43,44,45,46,47);/q;+1/p-1
InChIKey
GYGDXVZRUULRLB-UHFFFAOYSA-M

Computed Properties

Structural Parameters

Heavy atom count
51
Aromatic heavy atom count
12
Fraction Csp3
0.43
Rotatable bonds
12
H-bond acceptors
11
Molar refractivity
180.55
TPSA
184.33

LogP / Solubility

WLOGP
1.3
MLOGP
1.21
XLogP3
1.3
Consensus LogP
1.27
Log S (ESOL)
-4.79
Class (ESOL)
Slightly soluble
Log S (Ali)
-6.78
Class (Ali)
Insoluble
Log S (SILICOS-IT)
-7.16
Class (SILICOS-IT)
Insoluble

ADME

GI absorption
Low
BBB permeant
No
P-gp substrate
No
CYP1A2 inhibitor
No
CYP2C19 inhibitor
No
CYP2C9 inhibitor
No
CYP2D6 inhibitor
Yes
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-6.47

Drug-likeness / Medicinal Chemistry

Lipinski
No
Ghose
No
Veber
No
Egan
No
Muegge
No
Bioavailability score
0.17
PAINS alerts
1
Brenk alerts
1
Leadlikeness
No
Synthetic Accessibility
5

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