1H-Azepinium, hexahydro-1,3,3,5-tetramethyl-, hydriodide, compd. with beta-cyclodextrin
TL;DR: 1H-Azepinium, hexahydro-1,3,3,5-tetramethyl-, hydriodide, compd. with beta-cyclodextrin (CAS 98458-67-4) is a chemical compound with molecular formula C52H92INO35 and molecular weight 1417.45 g/mol, supplied by Kehong Biological (Henan Kehong Biological Technology Co., Ltd.) with CRO/CDMO custom synthesis services.
(1S,3R,5R,6S,8R,10R,11S,13R,15R,16S,18R,20R,21S,23R,25R,26S,28R,30R,31S,33R,35R,36R,37R,38R,39R,40R,41R,42R,43R,44R,45R,46R,47R,48R,49R)-5,10,15,20,25,30,35-heptakis(hydroxymethyl)-2,4,7,9,12,14,17,19,22,24,27,29,32,34-tetradecaoxaoctacyclo[31.2.2.23,6.28,11.213,16.218,21.223,26.228,31]nonatetracontane-36,37,38,39,40,41,42,43,44,45,46,47,48,49-tetradecol;1,3,3,5-tetramethylazepane;hydroiodide
Also Known As: 1H-Azepinium, hexahydro-1,3,3,5-tetramethyl-, hydriodide, compd. with beta-cyclodextrin, (1S,3R,5R,6S,8R,10R,11S,13R,15R,16S,18R,20R,21S,23R,25R,26S,28R,30R,31S,33R,35R,36R,37R,38R,39R,40R,41R,42R,43R,44R,45R,46R,47R,48R,49R)-5,10,15,20,25,30,35-heptakis(hydroxymethyl)-2,4,7,9,12,14,17,19,22,24,27,29,32,34-tetradecaoxaoctacyclo[31.2.2.23,6.28,11.213,16.218,21.223,26.228,31]nonatetracontane-36,37,38,39,40,41,42,43,44,45,46,47,48,49-tetradecol;1,3,3,5-tetramethylazepane;hydroiodide
| Molecular Formula | C52H92INO35 |
|---|---|
| Molecular Weight | 1417.45 g/mol |
| LogP | -12.2383 |
| Topological Polar Surface Area | 557.29 Ų |
| Hydrogen Bond Donors | 21 |
| Hydrogen Bond Acceptors | 36 |
| Rotatable Bonds | 7 |
| Exact Mass | 1417.4495 |
| Heavy Atoms | 89 |
| Complexity | 1745.194 |
Chemical Identifiers
| CAS Number | 98458-67-4 |
|---|---|
| SMILES | CC1CCN(CC(C1)(C)C)C.C([C@@H]1[C@@H]2[C@@H]([C@H]([C@H](O1)O[C@@H]3[C@H](O[C@@H]([C@@H]([C@H]3O)O)O[C@@H]4[C@H](O[C@@H]([C@@H]([C@H]4O)O)O[C@@H]5[C@H](O[C@@H]([C@@H]([C@H]5O)O)O[C@@H]6[C@H](O[C@@H]([C@@H]([C@H]6O)O)O[C@@H]7[C@H](O[C@@H]([C@@H]([C@H]7O)O)O[C@@H]8[C@H](O[C@H](O2)[C@@H]([C@H]8O)O)CO)CO)CO)CO)CO)CO)O)O)O.I |
Product Overview
1H-Azepinium, hexahydro-1,3,3,5-tetramethyl-, hydriodide, compd. with beta-cyclodextrin (CAS 98458-67-4), with molecular formula C52H92INO35 and molecular weight 1417.45 g/mol. IUPAC: (1S,3R,5R,6S,8R,10R,11S,13R,15R,16S,18R,20R,21S,23R,25R,26S,28R,30R,31S,33R,35R,36R,37R,38R,39R,40R,41R,42R,43R,44R,45R,46R,47R,48R,49R)-5,10,15,20,25,30,35-heptakis(hydroxymethyl)-2,4,7,9,12,14,17,19,22,24,27,29,32,34-tetradecaoxaoctacyclo[31.2.2.23,6.28,11.213,16.218,21.223,26.228,31]nonatetracontane-36,37,38,39,40,41,42,43,44,45,46,47,48,49-tetradecol;1,3,3,5-tetramethylazepane;hydroiodide.
Chemical Property Profile of 1H-Azepinium, hexahydro-1,3,3,5-tetramethyl-, hydriodide, compd. with beta-cyclodextrin
Property Insights of 1H-Azepinium, hexahydro-1,3,3,5-tetramethyl-, hydriodide, compd. with beta-cyclodextrin
The XLogP value of -12.2383 indicates that 1H-Azepinium, hexahydro-1,3,3,5-tetramethyl-, hydriodide, compd. with beta-cyclodextrin is hydrophilic (water-soluble), making it suitable for aqueous formulations and biological assay applications. The TPSA of 557.29 Ų indicates high polarity, suggesting 1H-Azepinium, hexahydro-1,3,3,5-tetramethyl-, hydriodide, compd. with beta-cyclodextrin may have limited membrane permeability but good aqueous solubility. Following Lipinski's Rule of Five, 1H-Azepinium, hexahydro-1,3,3,5-tetramethyl-, hydriodide, compd. with beta-cyclodextrin has 21 hydrogen bond donor(s) and 36 hydrogen bond acceptor(s), which may warrant consideration for formulation optimization.
Frequently Asked Questions
Frequently Asked Questions
What is the CAS number of 1H-Azepinium, hexahydro-1,3,3,5-tetramethyl-, hydriodide, compd. with beta-cyclodextrin?
The CAS number of 1H-Azepinium, hexahydro-1,3,3,5-tetramethyl-, hydriodide, compd. with beta-cyclodextrin is 98458-67-4.
What is the molecular formula of 1H-Azepinium, hexahydro-1,3,3,5-tetramethyl-, hydriodide, compd. with beta-cyclodextrin?
The molecular formula of 1H-Azepinium, hexahydro-1,3,3,5-tetramethyl-, hydriodide, compd. with beta-cyclodextrin is C52H92INO35.
What is the molecular weight of 1H-Azepinium, hexahydro-1,3,3,5-tetramethyl-, hydriodide, compd. with beta-cyclodextrin?
The molecular weight of 1H-Azepinium, hexahydro-1,3,3,5-tetramethyl-, hydriodide, compd. with beta-cyclodextrin is 1417.45 g/mol.
Where can I buy 1H-Azepinium, hexahydro-1,3,3,5-tetramethyl-, hydriodide, compd. with beta-cyclodextrin?
You can request a quote for 1H-Azepinium, hexahydro-1,3,3,5-tetramethyl-, hydriodide, compd. with beta-cyclodextrin directly from KEHONG BIO. Contact us or email info@kehongbio.com for pricing and availability.
Does KEHONG BIO offer custom synthesis for 1H-Azepinium, hexahydro-1,3,3,5-tetramethyl-, hydriodide, compd. with beta-cyclodextrin?
Yes, KEHONG BIO provides custom synthesis services for 1H-Azepinium, hexahydro-1,3,3,5-tetramethyl-, hydriodide, compd. with beta-cyclodextrin and related compounds. Contact us with your specific requirements including quantity, purity, and timeline.