Benzyldimethylhexadecylammonium cholate
TL;DR: Benzyldimethylhexadecylammonium cholate (CAS 88428-97-1) is a chemical compound with molecular formula C49H85NO5 and molecular weight 767.64 g/mol, supplied by Kehong Biological (Henan Kehong Biological Technology Co., Ltd.) with CRO/CDMO custom synthesis services.
benzyl-hexadecyl-dimethylazanium;(4R)-4-[(3R,5S,7R,10S,12S,13R,17R)-3,7,12-trihydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]pentanoate
Also Known As: Bma cholate, Bmacholate, Benzyldimethylhexadecylammonium cholate, benzyl-hexadecyl-dimethylazanium;(4R)-4-[(3R,5S,7R,10S,12S,13R,17R)-3,7,12-trihydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]pentanoate, Cholan-24-oic acid, 3,7,12-trihydroxy-, ion(1-), (3alpha,5beta,7alpha,12alpha)-, N-hexadecyl-N,N-dimethylbenzenemethanaminium
| Molecular Formula | C49H85NO5 |
|---|---|
| Molecular Weight | 767.64 g/mol |
| LogP | 9.8583 |
| Topological Polar Surface Area | 101.0 Ų |
| Hydrogen Bond Donors | 3 |
| Hydrogen Bond Acceptors | 5 |
| Rotatable Bonds | 20 |
| Exact Mass | 767.64276 |
| Heavy Atoms | 55 |
| Complexity | 922.0 |
Chemical Identifiers
| CAS Number | 88428-97-1 |
|---|---|
| SMILES | CCCCCCCCCCCCCCCC[N+](C)(C)CC1=CC=CC=C1.C[C@H](CCC(=O)[O-])[C@H]1CCC2[C@@]1([C@H](CC3C2[C@@H](C[C@H]4[C@@]3(CC[C@H](C4)O)C)O)O)C |
| InChIKey | LKMBYXBTUSNYBE-GFQVCNRWSA-M |
Product Overview
Benzyldimethylhexadecylammonium cholate (CAS 88428-97-1), with molecular formula C49H85NO5 and molecular weight 767.64 g/mol. IUPAC: benzyl-hexadecyl-dimethylazanium;(4R)-4-[(3R,5S,7R,10S,12S,13R,17R)-3,7,12-trihydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]pentanoate.
Chemical Property Profile of Benzyldimethylhexadecylammonium cholate
Property Insights of Benzyldimethylhexadecylammonium cholate
The XLogP value of 9.8583 indicates that Benzyldimethylhexadecylammonium cholate is lipophilic (fat-soluble), which may influence its absorption, distribution, and formulation strategy. The TPSA of 101.0 Ų falls within the moderate polarity range, balancing permeability and solubility for Benzyldimethylhexadecylammonium cholate. Following Lipinski's Rule of Five, Benzyldimethylhexadecylammonium cholate has 3 hydrogen bond donor(s) and 5 hydrogen bond acceptor(s), which may warrant consideration for formulation optimization.
Frequently Asked Questions
Frequently Asked Questions
What is the CAS number of Benzyldimethylhexadecylammonium cholate?
The CAS number of Benzyldimethylhexadecylammonium cholate is 88428-97-1.
What is the molecular formula of Benzyldimethylhexadecylammonium cholate?
The molecular formula of Benzyldimethylhexadecylammonium cholate is C49H85NO5.
What is the molecular weight of Benzyldimethylhexadecylammonium cholate?
The molecular weight of Benzyldimethylhexadecylammonium cholate is 767.64 g/mol.
Where can I buy Benzyldimethylhexadecylammonium cholate?
You can request a quote for Benzyldimethylhexadecylammonium cholate directly from KEHONG BIO. Contact us or email info@kehongbio.com for pricing and availability.
Does KEHONG BIO offer custom synthesis for Benzyldimethylhexadecylammonium cholate?
Yes, KEHONG BIO provides custom synthesis services for Benzyldimethylhexadecylammonium cholate and related compounds. Contact us with your specific requirements including quantity, purity, and timeline.