CAS RN: 1838643-41-6
Cyanine3 maleimide
Product Availability
Choose a grade to view its available package options.
1 package records0 with current stock1 grade group
| Batch No. | Package | Availability | Lead Time | Inquiry |
|---|---|---|---|---|
| Batchno.20250921 | 1mg / 5mg | Out of stock | 8-10 business days | Inquiry |
- Product code: starshine_CAS1838643-41-6
- Purity/Analytical Methods: >99.0%
1838643-41-6 / 6-[(2E)-3,3-dimethyl-2-[(E)-3-(1,3,3-trimethylindol-1-ium-2-yl)prop-2-enylidene]indol-1-yl]-N-[2-(2,5-dioxopyrrol-1-yl)ethyl]hexanamide chloride
Basic Information
CAS
1838643-41-6
Multi CAS
No
Molecular Formula
C36H43ClN4O3
Molecular Weight
615.200000
Exact Mass
614.302369
SMILES
CC1(C2=CC=CC=C2[N+](=C1/C=C/C=C/3\C(C4=CC=CC=C4N3CCCCCC(=O)NCCN5C(=O)C=CC5=O)(C)C)C)C.[Cl-]
InChI
InChI=1S/C36H42N4O3.ClH/c1-35(2)26-14-8-10-16-28(26)38(5)30(35)18-13-19-31-36(3,4)27-15-9-11-17-29(27)39(31)24-12-6-7-20-32(41)37-23-25-40-33(42)21-22-34(40)43;/h8-11,13-19,21-22H,6-7,12,20,23-25H2,1-5H3;1H
InChIKey
WONAOVDQEMKIMH-UHFFFAOYSA-N
Computed Properties
Structural Parameters
Heavy atom count
44
Aromatic heavy atom count
12
Fraction Csp3
0.39
Rotatable bonds
11
H-bond acceptors
4
H-bond donors
1
Molar refractivity
171.69
TPSA
72.73
LogP / Solubility
WLOGP
2.54
MLOGP
2.28
XLogP3
2.54
Consensus LogP
2.45
Log S (ESOL)
-4.73
Class (ESOL)
Slightly soluble
Log S (Ali)
-6.44
Class (Ali)
Insoluble
Log S (SILICOS-IT)
-7.08
Class (SILICOS-IT)
Insoluble
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)
-4.67
Drug-likeness / Medicinal Chemistry
Lipinski
Yes
Ghose
No
Veber
No
Egan
Yes
Muegge
No
Bioavailability score
0.55
PAINS alerts
1
Brenk alerts
1
Leadlikeness
No
Synthetic Accessibility
5
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