CAS RN: 84109-11-5
1,1′-DIHEXADECYL-3,3,3′,3′-TETRAMETHYLINDOCARBOCYANINE PERCHLORATE
Product Availability
Available package options are listed below.
1 package records0 with current stock
| Batch No. | Package | Availability | Lead Time | Inquiry |
|---|---|---|---|---|
| Batchno.20250604 | 100mg | Out of stock | 30 business days | Inquiry |
- Product code: starshine_CAS84109-11-5
- Purity/Analytical Methods: >99.0%
84109-11-5 / (2E)-1-hexadecyl-2-[(E)-3-(1-hexadecyl-3,3-dimethylindol-1-ium-2-yl)prop-2-enylidene]-3,3-dimethylindole perchlorate
Basic Information
CAS
84109-11-5
Multi CAS
Yes
Molecular Formula
C55H89CLN2O4
Molecular Weight
877.800000
Exact Mass
876.651087
InChI
InChI=1S/C55H89N2.ClHO4/c1-7-9-11-13-15-17-19-21-23-25-27-29-31-37-46-56-50-42-35-33-40-48(50)54(3,4)52(56)44-39-45-53-55(5,6)49-41-34-36-43-51(49)57(53)47-38-32-30-28-26-24-22-20-18-16-14-12-10-8-2;2-1(3,4)5/h33-36,39-45H,7-32,37-38,46-47H2,1-6H3;(H,2,3,4,5)/q+1;/p-1
InChIKey
HBTWOEFPWHHORE-UHFFFAOYSA-M
Computed Properties
Structural Parameters
Heavy atom count
62
Aromatic heavy atom count
12
Fraction Csp3
0.69
Rotatable bonds
32
H-bond acceptors
5
Molar refractivity
253.92
TPSA
98.49
LogP / Solubility
WLOGP
12.51
MLOGP
11.09
XLogP3
12.51
Consensus LogP
12.04
Log S (ESOL)
-11.19
Class (ESOL)
Insoluble
Log S (Ali)
-15.79
Class (Ali)
Insoluble
Log S (SILICOS-IT)
-19.59
Class (SILICOS-IT)
Insoluble
ADME
GI absorption
Low
BBB permeant
No
P-gp substrate
No
CYP1A2 inhibitor
No
CYP2C19 inhibitor
Yes
CYP2C9 inhibitor
No
CYP2D6 inhibitor
Yes
CYP3A4 inhibitor
Yes
Log Kp (skin permeation)
0.81
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
4.5
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