![CAS 886046-46-4 3-Butyl-2-[3-(3-butyl-1,3-dihydro-1,1-dimethyl-2H-benz[e]indol-2-ylidene)-1-propen-1-yl]-1,1-dimethyl-1H-benz[e]indolium iodide molecular structure](https://starshinechemical.com/wp-content/uploads/2023/05/886046-46-4.gif)
CAS RN: 886046-46-4
3-Butyl-2-[3-(3-butyl-1,3-dihydro-1,1-dimethyl-2H-benz[e]indol-2-ylidene)-1-propen-1-yl]-1,1-dimethyl-1H-benz[e]indolium iodide
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.20260112 | 10mg | Out of stock | 15 business days | Inquiry |
- Product code: starshine_CAS886046-46-4
- Purity/Analytical Methods: >99.0%
886046-46-4 / (2E)-3-butyl-2-[(E)-3-(3-butyl-1,1-dimethylbenzo[e]indol-3-ium-2-yl)prop-2-enylidene]-1,1-dimethylbenzo[e]indole iodide
Basic Information
CAS
886046-46-4
Multi CAS
Yes
Molecular Formula
C39H45In2
Molecular Weight
668.700000
Exact Mass
668.262750
InChI
InChI=1S/C39H45N2.HI/c1-7-9-26-40-32-24-22-28-16-11-13-18-30(28)36(32)38(3,4)34(40)20-15-21-35-39(5,6)37-31-19-14-12-17-29(31)23-25-33(37)41(35)27-10-8-2;/h11-25H,7-10,26-27H2,1-6H3;1H/q+1;/p-1
InChIKey
HWWGFJINQTYLLX-UHFFFAOYSA-M
Computed Properties
Structural Parameters
Heavy atom count
42
Aromatic heavy atom count
20
Fraction Csp3
0.36
Rotatable bonds
8
H-bond acceptors
1
Molar refractivity
178.13
TPSA
6.25
LogP / Solubility
WLOGP
7.21
MLOGP
6.4
XLogP3
7.21
Consensus LogP
6.94
Log S (ESOL)
-8.35
Class (ESOL)
Insoluble
Log S (Ali)
-10.25
Class (Ali)
Insoluble
Log S (SILICOS-IT)
-10.95
Class (SILICOS-IT)
Insoluble
ADME
GI absorption
Low
BBB permeant
No
P-gp substrate
No
CYP1A2 inhibitor
No
CYP2C19 inhibitor
Yes
CYP2C9 inhibitor
Yes
CYP2D6 inhibitor
Yes
CYP3A4 inhibitor
Yes
Log Kp (skin permeation)
-1.68
Drug-likeness / Medicinal Chemistry
Lipinski
No
Ghose
No
Veber
Yes
Egan
No
Muegge
No
Bioavailability score
0.17
PAINS alerts
1
Brenk alerts
1
Leadlikeness
No
Synthetic Accessibility
5.5
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