2-Hydroxy-N,N,N-trimethylethan-1-aminium 3,7,12-trioxocholan-24-oate
TL;DR: 2-Hydroxy-N,N,N-trimethylethan-1-aminium 3,7,12-trioxocholan-24-oate (CAS 4201-78-9) is a chemical compound with molecular formula C29H47NO6 and molecular weight 505.34 g/mol, supplied by Kehong Biological (Henan Kehong Biological Technology Co., Ltd.) with CRO/CDMO custom synthesis services.
4-[(9S,14S,17R)-10,13-dimethyl-3,7,12-trioxo-1,2,4,5,6,8,9,11,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-17-yl]pentanoate;2-hydroxyethyl(trimethyl)azanium
Also Known As: Choline dehydrocholate, EINECS 224-106-3, (2-Hydroxyethyl)trimethylammonium (5beta)-3,7,12-trioxocholan-24-oate, 2-Hydroxy-N,N,N-trimethylethan-1-aminium 3,7,12-trioxocholan-24-oate, Choline, salt with 3,7,12-trioxo-5.beta.-cholan-24-oic acid (1:1)
| Molecular Formula | C29H47NO6 |
|---|---|
| Molecular Weight | 505.34 g/mol |
| LogP | 2.4235 |
| Topological Polar Surface Area | 111.57 Ų |
| Hydrogen Bond Donors | 1 |
| Hydrogen Bond Acceptors | 6 |
| Rotatable Bonds | 6 |
| Exact Mass | 505.34033 |
| Heavy Atoms | 36 |
| Complexity | 877.4804 |
Chemical Identifiers
| CAS Number | 4201-78-9 |
|---|---|
| SMILES | CC(CCC(=O)[O-])[C@H]1CC[C@@H]2C1(C(=O)C[C@H]3C2C(=O)CC4C3(CCC(=O)C4)C)C.C[N+](C)(C)CCO |
Product Overview
2-Hydroxy-N,N,N-trimethylethan-1-aminium 3,7,12-trioxocholan-24-oate (CAS 4201-78-9), with molecular formula C29H47NO6 and molecular weight 505.34 g/mol. IUPAC: 4-[(9S,14S,17R)-10,13-dimethyl-3,7,12-trioxo-1,2,4,5,6,8,9,11,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-17-yl]pentanoate;2-hydroxyethyl(trimethyl)azanium.
Chemical Property Profile of 2-Hydroxy-N,N,N-trimethylethan-1-aminium 3,7,12-trioxocholan-24-oate
Property Insights of 2-Hydroxy-N,N,N-trimethylethan-1-aminium 3,7,12-trioxocholan-24-oate
The XLogP value of 2.4235 suggests moderate lipophilicity, balancing water solubility and membrane permeability for 2-Hydroxy-N,N,N-trimethylethan-1-aminium 3,7,12-trioxocholan-24-oate. The TPSA of 111.57 Ų falls within the moderate polarity range, balancing permeability and solubility for 2-Hydroxy-N,N,N-trimethylethan-1-aminium 3,7,12-trioxocholan-24-oate. Following Lipinski's Rule of Five, 2-Hydroxy-N,N,N-trimethylethan-1-aminium 3,7,12-trioxocholan-24-oate has 1 hydrogen bond donor(s) and 6 hydrogen bond acceptor(s), which may warrant consideration for formulation optimization.
Frequently Asked Questions
Frequently Asked Questions
What is the CAS number of 2-Hydroxy-N,N,N-trimethylethan-1-aminium 3,7,12-trioxocholan-24-oate?
The CAS number of 2-Hydroxy-N,N,N-trimethylethan-1-aminium 3,7,12-trioxocholan-24-oate is 4201-78-9.
What is the molecular formula of 2-Hydroxy-N,N,N-trimethylethan-1-aminium 3,7,12-trioxocholan-24-oate?
The molecular formula of 2-Hydroxy-N,N,N-trimethylethan-1-aminium 3,7,12-trioxocholan-24-oate is C29H47NO6.
What is the molecular weight of 2-Hydroxy-N,N,N-trimethylethan-1-aminium 3,7,12-trioxocholan-24-oate?
The molecular weight of 2-Hydroxy-N,N,N-trimethylethan-1-aminium 3,7,12-trioxocholan-24-oate is 505.34 g/mol.
Where can I buy 2-Hydroxy-N,N,N-trimethylethan-1-aminium 3,7,12-trioxocholan-24-oate?
You can request a quote for 2-Hydroxy-N,N,N-trimethylethan-1-aminium 3,7,12-trioxocholan-24-oate directly from KEHONG BIO. Contact us or email info@kehongbio.com for pricing and availability.
Does KEHONG BIO offer custom synthesis for 2-Hydroxy-N,N,N-trimethylethan-1-aminium 3,7,12-trioxocholan-24-oate?
Yes, KEHONG BIO provides custom synthesis services for 2-Hydroxy-N,N,N-trimethylethan-1-aminium 3,7,12-trioxocholan-24-oate and related compounds. Contact us with your specific requirements including quantity, purity, and timeline.