| CAS Number | 1798840-31-9 |
| Catalog Number | AG00AR0W(AGN-PC-0WOZQW) |
| Chemical Name | Di(2-(4-(dibenzo[b,f][1,4]thiazepin-11-yl)piperazin-1-yl))-2-propoxyethyl Propionate |
| IUPAC Name | 2-[2-(4-benzo[b][1,4]benzothiazepin-6-ylpiperazin-1-yl)ethoxy]ethyl 2-(4-benzo[b][1,4]benzothiazepin-6-ylpiperazin-1-yl)acetate |
| InChI | InChI=1S/C40H42N6O3S2/c47-38(29-44-19-23-46(24-20-44)40-31-10-2-6-14-35(31)51-37-16-8-4-12-33(37)42-40)49-28-27-48-26-25-43-17-21-45(22-18-43)39-30-9-1-5-13-34(30)50-36-15-7-3-11-32(36)41-39/h1-16H,17-29H2 |
| InChI Key | DHHVVVZKNWCEEX-UHFFFAOYSA-N |
| MDL Number | MFCD28246444 |
| Molecular Formula | C40H42N6O3S2 |
| Molecular Weight | 718.9299 |
| SMILES | O=C(CN1CCN(CC1)C2=Nc3ccccc3Sc4ccccc24)OCCOCCN5CCN(CC5)C6=Nc7ccccc7Sc8ccccc68 |
| Synonyms | 1798840-31-9,
Di(2-(4-(dibenzo[b,f][1,4]thiazepin-11-yl)piperazin-1-yl))-2-propoxyethyl Propionate,
Quetiapine EP Impurity C,
|
| Complexity | 1210 |
| Compound Is Canonicalized | Yes |
| Covalently-Bonded Unit Count | 1 |
| Defined Atom Stereocenter Count | 0 |
| Defined Bond Stereocenter Count | 0 |
| Exact Mass | 718.276g/mol |
| Formal Charge | 0 |
| Heavy Atom Count | 51 |
| Hydrogen Bond Acceptor Count | 9 |
| Hydrogen Bond Donor Count | 0 |
| Isotope Atom Count | 0 |
| Molecular Weight | 718.935g/mol |
| Monoisotopic Mass | 718.276g/mol |
| Rotatable Bond Count | 11 |
| Topological Polar Surface Area | 124A^2 |
| Undefined Atom Stereocenter Count | 0 |
| Undefined Bond Stereocenter Count | 0 |
| XLogP3 | 5.5 |
GHS Hazard and Precautionary Statements
Certificate of Analysis
Lot Number