| CAS Number | 1800291-86-4 |
| Catalog Number | AG00AR0X(AGN-PC-0WH481) |
| Chemical Name | 2-[2-(4-{2-[2-(4-{2-thia-9-azatricyclo[9.4.0.0,3,8]pentadeca-1(11),3(8),4,6,9,12,14-heptaen-10-yl}piperazin-1-yl)ethoxy]ethyl}piperazin-1-yl)ethoxy]ethan-1-ol |
| IUPAC Name | 2-[2-[4-[2-[2-(4-benzo[b][1,4]benzothiazepin-6-ylpiperazin-1-yl)ethoxy]ethyl]piperazin-1-yl]ethoxy]ethanol |
| InChI | InChI=1S/C29H41N5O3S/c35-20-24-37-23-19-32-11-9-31(10-12-32)17-21-36-22-18-33-13-15-34(16-14-33)29-25-5-1-3-7-27(25)38-28-8-4-2-6-26(28)30-29/h1-8,35H,9-24H2 |
| InChI Key | PESRGEMGJWNEAU-UHFFFAOYSA-N |
| Molecular Formula | C29H41N5O3S |
| Molecular Weight | 539.7325 |
| SMILES | OCCOCCN1CCN(CCOCCN2CCN(C3C4=C(C=CC=C4)SC4=C(C=CC=C4)N=3)CC2)CC1 |
| Synonyms | 1800291-86-4,
Quetiapine Impurity-N,
Quetiapine EP Impurity N,
|
| Complexity | 714 |
| Compound Is Canonicalized | Yes |
| Covalently-Bonded Unit Count | 1 |
| Defined Atom Stereocenter Count | 0 |
| Defined Bond Stereocenter Count | 0 |
| Exact Mass | 539.293g/mol |
| Formal Charge | 0 |
| Heavy Atom Count | 38 |
| Hydrogen Bond Acceptor Count | 8 |
| Hydrogen Bond Donor Count | 1 |
| Isotope Atom Count | 0 |
| Molecular Weight | 539.739g/mol |
| Monoisotopic Mass | 539.293g/mol |
| Rotatable Bond Count | 12 |
| Topological Polar Surface Area | 89.3A^2 |
| Undefined Atom Stereocenter Count | 0 |
| Undefined Bond Stereocenter Count | 0 |
| XLogP3 | 1.8 |
GHS Hazard and Precautionary Statements
Certificate of Analysis
Lot Number