RefChem:118613
TL;DR: RefChem:118613 (CAS 63815-95-2) is a chemical compound with molecular formula C28H33IN2O4S2 and molecular weight 652.09 g/mol, supplied by Kehong Biological (Henan Kehong Biological Technology Co., Ltd.) with CRO/CDMO custom synthesis services.
3-[2-[2-[(3-ethyl-6-methoxy-5-methyl-1,3-benzothiazol-2-ylidene)methyl]but-1-enyl]-6-methoxy-5-methyl-1,3-benzothiazol-3-ium-3-yl]propanoic acid iodide
Also Known As: Benzothiazolium, 3-(2-carboxyethyl)-2-(2-((3-ethyl-6-methoxy-5-methyl-2(3H)-benzothiazolylidene)methyl)-1-butenyl)-6-methoxy-5-methyl-, iodide, 3-(2-CARBOXYETHYL)-2-[2-[(3-ETHYL-6-METHOXY-5-METHYL-3H-BENZOTHIAZOL-2-YLIDENE)METHYL]BUT-1-ENYL]-6-METHOXY-5-METHYLBENZOTHIAZOLIUM IODIDE, Benzothiazolium, 3-(2-carboxyethyl)-2-(2-((3-ethyl-6-methoxy-5-methyl-2(3H)-benzothiazolylidene)methyl)-1-buten-1-yl)-6-methoxy-5-methyl-, iodide (1:1), 3-2-[2-[methyl]but-1-enyl]-6-methoxy-5-methylbenzothiazoliumiodide, Benzothiazolium, 3-(2-carboxyethyl)-2-[2-[(3-ethyl-6-methoxy-5-methyl-2(3H)-benzothiazolylidene)methyl]-1-buten-1-yl]-6-methoxy-5-methyl-, iodide (1:1)
| Molecular Formula | C28H33IN2O4S2 |
|---|---|
| Molecular Weight | 652.09 g/mol |
| LogP | 3.57 |
| Topological Polar Surface Area | 116.0 Ų |
| Hydrogen Bond Donors | 1 |
| Hydrogen Bond Acceptors | 8 |
| Rotatable Bonds | 9 |
| Exact Mass | 652.09265 |
| Heavy Atoms | 37 |
| Complexity | 836.0 |
Chemical Identifiers
| CAS Number | 63815-95-2 |
|---|---|
| SMILES | CCC(=CC1=[N+](C2=C(S1)C=C(C(=C2)C)OC)CCC(=O)O)C=C3N(C4=C(S3)C=C(C(=C4)C)OC)CC.[I-] |
| InChIKey | MSHWWNISDBKPTN-UHFFFAOYSA-N |
Product Overview
RefChem:118613 (CAS 63815-95-2), with molecular formula C28H33IN2O4S2 and molecular weight 652.09 g/mol. IUPAC: 3-[2-[2-[(3-ethyl-6-methoxy-5-methyl-1,3-benzothiazol-2-ylidene)methyl]but-1-enyl]-6-methoxy-5-methyl-1,3-benzothiazol-3-ium-3-yl]propanoic acid iodide.
Chemical Property Profile of RefChem:118613
Property Insights of RefChem:118613
The XLogP value of 3.57 indicates that RefChem:118613 is lipophilic (fat-soluble), which may influence its absorption, distribution, and formulation strategy. The TPSA of 116.0 Ų falls within the moderate polarity range, balancing permeability and solubility for RefChem:118613. Following Lipinski's Rule of Five, RefChem:118613 has 1 hydrogen bond donor(s) and 8 hydrogen bond acceptor(s), which may warrant consideration for formulation optimization.
Frequently Asked Questions
Frequently Asked Questions
What is the CAS number of RefChem:118613?
The CAS number of RefChem:118613 is 63815-95-2.
What is the molecular formula of RefChem:118613?
The molecular formula of RefChem:118613 is C28H33IN2O4S2.
What is the molecular weight of RefChem:118613?
The molecular weight of RefChem:118613 is 652.09 g/mol.
Where can I buy RefChem:118613?
You can request a quote for RefChem:118613 directly from KEHONG BIO. Contact us or email info@kehongbio.com for pricing and availability.
Does KEHONG BIO offer custom synthesis for RefChem:118613?
Yes, KEHONG BIO provides custom synthesis services for RefChem:118613 and related compounds. Contact us with your specific requirements including quantity, purity, and timeline.