CAS RN: 195199-04-3
Dye937
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.20251224 | 5mg / 10mg | Out of stock | 15 business days | Inquiry |
- Product code: starshine_CAS195199-04-3
- Purity/Analytical Methods: >99.0%
195199-04-3 / N,N-dimethyl-N'-[4-[(3-methyl-1,3-benzothiazol-2-ylidene)methyl]-1-phenylquinolin-1-ium-2-yl]-N'-propylpropane-1,3-diamine iodide
Basic Information
CAS
195199-04-3
Multi CAS
No
Molecular Formula
C32H37IN4S
Molecular Weight
636.600000
Exact Mass
636.178370
SMILES
CCCN(CCCN(C)C)C1=[N+](C2=CC=CC=C2C(=C1)C=C3N(C4=CC=CC=C4S3)C)C5=CC=CC=C5.[I-]
InChI
InChI=1S/C32H37N4S.HI/c1-5-20-35(22-13-21-33(2)3)31-23-25(24-32-34(4)29-18-11-12-19-30(29)37-32)27-16-9-10-17-28(27)36(31)26-14-7-6-8-15-26;/h6-12,14-19,23-24H,5,13,20-22H2,1-4H3;1H/q+1;/p-1
InChIKey
XOGNDLJVODASNY-UHFFFAOYSA-M
Computed Properties
Structural Parameters
Heavy atom count
38
Aromatic heavy atom count
22
Fraction Csp3
0.28
Rotatable bonds
9
H-bond acceptors
4
Molar refractivity
159.83
TPSA
13.6
LogP / Solubility
WLOGP
3.83
MLOGP
3.42
XLogP3
3.83
Consensus LogP
3.69
Log S (ESOL)
-6.03
Class (ESOL)
Insoluble
Log S (Ali)
-7.55
Class (Ali)
Insoluble
Log S (SILICOS-IT)
-8.06
Class (SILICOS-IT)
Insoluble
ADME
GI absorption
High
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)
-3.88
Drug-likeness / Medicinal Chemistry
Lipinski
Yes
Ghose
No
Veber
Yes
Egan
Yes
Muegge
No
Bioavailability score
0.55
Brenk alerts
1
Leadlikeness
No
Synthetic Accessibility
5
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