RefChem:118632
TL;DR: RefChem:118632 (CAS 63450-61-3) is a chemical compound with molecular formula C26H31NO3S2 and molecular weight 469.17 g/mol, supplied by Kehong Biological (Henan Kehong Biological Technology Co., Ltd.) with CRO/CDMO custom synthesis services.
3-ethyl-2-[(3,5,5-trimethylcyclohex-2-en-1-ylidene)methyl]-1,3-benzothiazol-3-ium;4-methylbenzenesulfonate
Also Known As: Hexadecane diisothiourea dihydrobromide, Pseudourea, hexadecanebis(2'-thio-, dihydrobromide, Benzothiazolium, 3-ethyl-2-((3,5,5-trimethyl-2-cyclohexen-1-ylidene)methyl)-, 4-methylbenzenesulfonate (1:1), Benzothiazolium, 3-ethyl-2-((3,5,5-trimethyl-2-cyclohexen-1-ylidene)methyl)-, salt with 4-methylbenzenesulfonic acid (1:1), Benzothiazolium, 3-ethyl-2-[(3,5,5-trimethyl-2-cyclohexen-1-ylidene)methyl]-, salt with 4-methylbenzenesulfonic acid (1:1)
| Molecular Formula | C26H31NO3S2 |
|---|---|
| Molecular Weight | 469.17 g/mol |
| LogP | 6.26 |
| Topological Polar Surface Area | 97.7 Ų |
| Hydrogen Bond Donors | 0 |
| Hydrogen Bond Acceptors | 4 |
| Rotatable Bonds | 2 |
| Exact Mass | 469.17453 |
| Heavy Atoms | 32 |
| Complexity | 641.0 |
Chemical Identifiers
| CAS Number | 63450-61-3 |
|---|---|
| SMILES | CC[N+]1=C(SC2=CC=CC=C21)C=C3CC(CC(=C3)C)(C)C.CC1=CC=C(C=C1)S(=O)(=O)[O-] |
| InChIKey | WPNCCKOMZYGFAZ-UHFFFAOYSA-M |
Product Overview
RefChem:118632 (CAS 63450-61-3), with molecular formula C26H31NO3S2 and molecular weight 469.17 g/mol. IUPAC: 3-ethyl-2-[(3,5,5-trimethylcyclohex-2-en-1-ylidene)methyl]-1,3-benzothiazol-3-ium;4-methylbenzenesulfonate.
Chemical Property Profile of RefChem:118632
Property Insights of RefChem:118632
The XLogP value of 6.26 indicates that RefChem:118632 is lipophilic (fat-soluble), which may influence its absorption, distribution, and formulation strategy. The TPSA of 97.7 Ų falls within the moderate polarity range, balancing permeability and solubility for RefChem:118632. Following Lipinski's Rule of Five, RefChem:118632 has 0 hydrogen bond donor(s) and 4 hydrogen bond acceptor(s), which may warrant consideration for formulation optimization.
Frequently Asked Questions
Frequently Asked Questions
What is the CAS number of RefChem:118632?
The CAS number of RefChem:118632 is 63450-61-3.
What is the molecular formula of RefChem:118632?
The molecular formula of RefChem:118632 is C26H31NO3S2.
What is the molecular weight of RefChem:118632?
The molecular weight of RefChem:118632 is 469.17 g/mol.
Where can I buy RefChem:118632?
You can request a quote for RefChem:118632 directly from KEHONG BIO. Contact us or email info@kehongbio.com for pricing and availability.
Does KEHONG BIO offer custom synthesis for RefChem:118632?
Yes, KEHONG BIO provides custom synthesis services for RefChem:118632 and related compounds. Contact us with your specific requirements including quantity, purity, and timeline.