RefChem:95812
TL;DR: RefChem:95812 (CAS 54060-93-4) is a chemical compound with molecular formula C29H29ClN2O and molecular weight 456.20 g/mol, supplied by Kehong Biological (Henan Kehong Biological Technology Co., Ltd.) with CRO/CDMO custom synthesis services.
5-methoxy-1,3,3-trimethyl-2-[2-(1-methyl-2-phenylindol-3-yl)ethenyl]indol-1-ium chloride
Also Known As: 5-Methoxy-1,3,3-trimethyl-2-(2-(1-methyl-2-phenyl-1H-indol-3-yl)vinyl)-3H-indolium chloride, 5-methoxy-1,3,3-trimethyl-2-[2- vinyl]-3H-indoliumchloride, 1,3,3-Trimethyl-2-(2-(1-methyl-2-phenyl-1H-indol-3-yl)ethenyl)-5-methoxy-3H-indolium, chloride, 3H-Indolium, 5-methoxy-1,3,3-trimethyl-2-(2-(1-methyl-2-phenyl-1H-indol-3-yl)ethenyl)-, chloride, 3H-Indolium, 5-methoxy-1,3,3-trimethyl-2-(2-(1-methyl-2-phenyl-1H-indol-3-yl)ethenyl)-, chloride (1:1)
| Molecular Formula | C29H29ClN2O |
|---|---|
| Molecular Weight | 456.20 g/mol |
| LogP | 3.58 |
| Topological Polar Surface Area | 17.2 Ų |
| Hydrogen Bond Donors | 0 |
| Hydrogen Bond Acceptors | 2 |
| Rotatable Bonds | 4 |
| Exact Mass | 456.19684 |
| Heavy Atoms | 33 |
| Complexity | 733.0 |
Chemical Identifiers
| CAS Number | 54060-93-4 |
|---|---|
| SMILES | CC1(C2=C(C=CC(=C2)OC)[N+](=C1C=CC3=C(N(C4=CC=CC=C43)C)C5=CC=CC=C5)C)C.[Cl-] |
| InChIKey | PUDGFCMSLMGXHW-UHFFFAOYSA-M |
Product Overview
RefChem:95812 (CAS 54060-93-4), with molecular formula C29H29ClN2O and molecular weight 456.20 g/mol. IUPAC: 5-methoxy-1,3,3-trimethyl-2-[2-(1-methyl-2-phenylindol-3-yl)ethenyl]indol-1-ium chloride.
Chemical Property Profile of RefChem:95812
Property Insights of RefChem:95812
The XLogP value of 3.58 indicates that RefChem:95812 is lipophilic (fat-soluble), which may influence its absorption, distribution, and formulation strategy. With a topological polar surface area (TPSA) of 17.2 Ų, RefChem:95812 exhibits relatively low polarity, potentially indicating favorable cell membrane permeability. Following Lipinski's Rule of Five, RefChem:95812 has 0 hydrogen bond donor(s) and 2 hydrogen bond acceptor(s), all within the drug-like range, suggesting favorable oral bioavailability potential.
Frequently Asked Questions
Frequently Asked Questions
What is the CAS number of RefChem:95812?
The CAS number of RefChem:95812 is 54060-93-4.
What is the molecular formula of RefChem:95812?
The molecular formula of RefChem:95812 is C29H29ClN2O.
What is the molecular weight of RefChem:95812?
The molecular weight of RefChem:95812 is 456.20 g/mol.
Where can I buy RefChem:95812?
You can request a quote for RefChem:95812 directly from KEHONG BIO. Contact us or email info@kehongbio.com for pricing and availability.
Does KEHONG BIO offer custom synthesis for RefChem:95812?
Yes, KEHONG BIO provides custom synthesis services for RefChem:95812 and related compounds. Contact us with your specific requirements including quantity, purity, and timeline.