| CAS Number | 844639-06-1 |
| Catalog Number | AG00G57K(AGN-PC-0URRNP) |
| Chemical Name | 11-[4-[2-[2-(Triphenylmethoxy)ethoxy]ethyl]-1-piperazinyl]dibenzo[b,f][1,4]thiazepine |
| EC Number | 617-570-7 |
| IUPAC Name | 6-[4-[2-(2-trityloxyethoxy)ethyl]piperazin-1-yl]benzo[b][1,4]benzothiazepine |
| InChI | InChI=1S/C40H39N3O2S/c1-4-14-32(15-5-1)40(33-16-6-2-7-17-33,34-18-8-3-9-19-34)45-31-30-44-29-28-42-24-26-43(27-25-42)39-35-20-10-12-22-37(35)46-38-23-13-11-21-36(38)41-39/h1-23H,24-31H2 |
| InChI Key | WQIGEAROXHRMLY-UHFFFAOYSA-N |
| MDL Number | MFCD22200799 |
| Molecular Formula | C40H39N3O2S |
| Molecular Weight | 625.8216 |
| SMILES | C(COC(c1ccccc1)(c2ccccc2)c3ccccc3)OCCN4CCN(CC4)C5=Nc6ccccc6Sc7ccccc57 |
| Synonyms | O-Triphenylmethoxy Quetiapine,
844639-06-1,
ZINC228981368,
SC-50414,
11-(4-(2-(2-triphenylmethoxyethoxy)-ethyl)piperazi,
WQIGEAROXHRMLY-UHFFFAOYSA-N,
11-(4-(2-(2-triphenylmethoxyethoxy)-ethyl)piperazin-1-yl)dibenzo(b,f)(1,4)thiazepine,
|
| Complexity | 889 |
| Compound Is Canonicalized | Yes |
| Covalently-Bonded Unit Count | 1 |
| Defined Atom Stereocenter Count | 0 |
| Defined Bond Stereocenter Count | 0 |
| Exact Mass | 625.276g/mol |
| Formal Charge | 0 |
| Heavy Atom Count | 46 |
| Hydrogen Bond Acceptor Count | 5 |
| Hydrogen Bond Donor Count | 0 |
| Isotope Atom Count | 0 |
| Molecular Weight | 625.831g/mol |
| Monoisotopic Mass | 625.276g/mol |
| Rotatable Bond Count | 11 |
| Topological Polar Surface Area | 62.6A^2 |
| Undefined Atom Stereocenter Count | 0 |
| Undefined Bond Stereocenter Count | 0 |
| XLogP3 | 7.4 |
GHS Hazard and Precautionary Statements
Certificate of Analysis
Lot Number