2-octadecyl-1H-thioxantheno(2,1,9-def)isoquinoline-1,3(2H)-dione
TL;DR: 2-octadecyl-1H-thioxantheno(2,1,9-def)isoquinoline-1,3(2H)-dione (CAS 12671-74-8) is a chemical compound with molecular formula C36H45NO2S and molecular weight 555.32 g/mol, supplied by Kehong Biological (Henan Kehong Biological Technology Co., Ltd.) with CRO/CDMO custom synthesis services.
14-octadecyl-8-thia-14-azapentacyclo[10.6.2.02,7.09,19.016,20]icosa-1(19),2,4,6,9,11,16(20),17-octaene-13,15-dione
Also Known As: Solvent Yellow 98, Fluorescent Yellow 3G, c.i.solvent yellow 98, Hostasol Yellow 3G, C.I.Hostasol Yellow
| Molecular Formula | C36H45NO2S |
|---|---|
| Molecular Weight | 555.32 g/mol |
| LogP | 12.8 |
| Topological Polar Surface Area | 62.7 Ų |
| Hydrogen Bond Donors | 0 |
| Hydrogen Bond Acceptors | 3 |
| Rotatable Bonds | 17 |
| Exact Mass | 555.3171 |
| Heavy Atoms | 40 |
| Complexity | 800.0 |
Chemical Identifiers
| CAS Number | 12671-74-8 |
|---|---|
| SMILES | CCCCCCCCCCCCCCCCCCN1C(=O)C2=C3C(=CC=C4C3=C(C=C2)C5=CC=CC=C5S4)C1=O |
| InChIKey | YDQLECBCTASDOZ-UHFFFAOYSA-N |
Patent-Derived Application Labels
Derived from 3 IPC patent classification(s) across the SureChEMBL global patent database.
Product Overview
2-octadecyl-1H-thioxantheno(2,1,9-def)isoquinoline-1,3(2H)-dione (CAS 12671-74-8), with molecular formula C36H45NO2S and molecular weight 555.32 g/mol. IUPAC: 14-octadecyl-8-thia-14-azapentacyclo[10.6.2.02,7.09,19.016,20]icosa-1(19),2,4,6,9,11,16(20),17-octaene-13,15-dione.
Chemical Property Profile of 2-octadecyl-1H-thioxantheno(2,1,9-def)isoquinoline-1,3(2H)-dione
Property Insights of 2-octadecyl-1H-thioxantheno(2,1,9-def)isoquinoline-1,3(2H)-dione
The XLogP value of 12.8 indicates that 2-octadecyl-1H-thioxantheno(2,1,9-def)isoquinoline-1,3(2H)-dione is lipophilic (fat-soluble), which may influence its absorption, distribution, and formulation strategy. The TPSA of 62.7 Ų falls within the moderate polarity range, balancing permeability and solubility for 2-octadecyl-1H-thioxantheno(2,1,9-def)isoquinoline-1,3(2H)-dione. Following Lipinski's Rule of Five, 2-octadecyl-1H-thioxantheno(2,1,9-def)isoquinoline-1,3(2H)-dione has 0 hydrogen bond donor(s) and 3 hydrogen bond acceptor(s), which may warrant consideration for formulation optimization.
Frequently Asked Questions
Frequently Asked Questions
What is the CAS number of 2-octadecyl-1H-thioxantheno(2,1,9-def)isoquinoline-1,3(2H)-dione?
The CAS number of 2-octadecyl-1H-thioxantheno(2,1,9-def)isoquinoline-1,3(2H)-dione is 12671-74-8.
What is the molecular formula of 2-octadecyl-1H-thioxantheno(2,1,9-def)isoquinoline-1,3(2H)-dione?
The molecular formula of 2-octadecyl-1H-thioxantheno(2,1,9-def)isoquinoline-1,3(2H)-dione is C36H45NO2S.
What is the molecular weight of 2-octadecyl-1H-thioxantheno(2,1,9-def)isoquinoline-1,3(2H)-dione?
The molecular weight of 2-octadecyl-1H-thioxantheno(2,1,9-def)isoquinoline-1,3(2H)-dione is 555.32 g/mol.
Where can I buy 2-octadecyl-1H-thioxantheno(2,1,9-def)isoquinoline-1,3(2H)-dione?
You can request a quote for 2-octadecyl-1H-thioxantheno(2,1,9-def)isoquinoline-1,3(2H)-dione directly from KEHONG BIO. Contact us or email info@kehongbio.com for pricing and availability.
Does KEHONG BIO offer custom synthesis for 2-octadecyl-1H-thioxantheno(2,1,9-def)isoquinoline-1,3(2H)-dione?
Yes, KEHONG BIO provides custom synthesis services for 2-octadecyl-1H-thioxantheno(2,1,9-def)isoquinoline-1,3(2H)-dione and related compounds. Contact us with your specific requirements including quantity, purity, and timeline.