![CAS 157199-59-2 3-METHYL-2-([1-[3-(TRIMETHYLAMMONIO)PROPYL]-4(1H)-QUINOLINYLIDENE]METHYL)-1,3-BENZOTHIAZOL-3-IUM DIIODIDE molecular structure](https://starshinechemical.com/wp-content/uploads/2023/05/157199-59-2.gif)
CAS RN: 157199-59-2
3-METHYL-2-([1-[3-(TRIMETHYLAMMONIO)PROPYL]-4(1H)-QUINOLINYLIDENE]METHYL)-1,3-BENZOTHIAZOL-3-IUM DIIODIDE
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.20250811 | 10mg | Out of stock | 15 business days | Inquiry |
- Product code: starshine_CAS157199-59-2
- Purity/Analytical Methods: >99.0%
157199-59-2 / trimethyl-[3-[4-[(3-methyl-1,3-benzothiazol-2-ylidene)methyl]quinolin-1-ium-1-yl]propyl]azanium diiodide
Basic Information
CAS
157199-59-2
Multi CAS
No
Molecular Formula
C24H29I2N3S
Molecular Weight
645.400000
Exact Mass
645.017160
SMILES
CN1C2=CC=CC=C2SC1=CC3=CC=[N+](C4=CC=CC=C34)CCC[N+](C)(C)C.[I-].[I-]
InChI
InChI=1S/C24H29N3S.2HI/c1-25-22-12-7-8-13-23(22)28-24(25)18-19-14-16-26(15-9-17-27(2,3)4)21-11-6-5-10-20(19)21;;/h5-8,10-14,16,18H,9,15,17H2,1-4H3;2*1H/q+2;;/p-2
InChIKey
DPXHITFUCHFTKR-UHFFFAOYSA-L
Computed Properties
Structural Parameters
Heavy atom count
30
Aromatic heavy atom count
16
Fraction Csp3
0.29
Rotatable bonds
5
H-bond acceptors
2
Molar refractivity
120.34
TPSA
7.12
LogP / Solubility
WLOGP
-1.23
MLOGP
-1.03
XLogP3
-1.23
Consensus LogP
-1.16
Log S (ESOL)
-3.13
Class (ESOL)
Poorly soluble
Log S (Ali)
-3.97
Class (Ali)
Poorly soluble
Log S (SILICOS-IT)
-3.44
Class (SILICOS-IT)
Poorly soluble
ADME
GI absorption
Low
BBB permeant
No
P-gp substrate
No
CYP1A2 inhibitor
No
CYP2C19 inhibitor
No
CYP2C9 inhibitor
No
CYP2D6 inhibitor
No
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-7.53
Drug-likeness / Medicinal Chemistry
Lipinski
Yes
Ghose
No
Veber
Yes
Egan
Yes
Muegge
No
Bioavailability score
0.55
PAINS alerts
1
Brenk alerts
1
Leadlikeness
No
Synthetic Accessibility
3
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