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945668-94-0 | 11,11'-(Piperazine-1,4-diyl)bis(dibenzo[b,f][1,4]thiazepine)
CAS No: 945668-94-0 Catalog No: AG00JO1E MDL No:
Product Description
Catalog Number:
AG00JO1E
Chemical Name:
11,11'-(Piperazine-1,4-diyl)bis(dibenzo[b,f][1,4]thiazepine)
CAS Number:
945668-94-0
Molecular Formula:
C30H24N4S2
Molecular Weight:
504.6684
IUPAC Name:
6-(4-benzo[b][1,4]benzothiazepin-6-ylpiperazin-1-yl)benzo[b][1,4]benzothiazepine
InChI:
InChI=1S/C30H24N4S2/c1-5-13-25-21(9-1)29(31-23-11-3-7-15-27(23)35-25)33-17-19-34(20-18-33)30-22-10-2-6-14-26(22)36-28-16-8-4-12-24(28)32-30/h1-16H,17-20H2
InChI Key:
MFQIBYYFBRAARW-UHFFFAOYSA-N
SMILES:
c1ccc2c(c1)Sc1ccccc1N=C2N1CCN(CC1)C1=Nc2ccccc2Sc2c1cccc2
Properties
Complexity:
769
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
1
Defined Atom Stereocenter Count:
0
Defined Bond Stereocenter Count:
0
Exact Mass:
504.144g/mol
Formal Charge:
0
Heavy Atom Count:
36
Hydrogen Bond Acceptor Count:
4
Hydrogen Bond Donor Count:
0
Isotope Atom Count:
0
Molecular Weight:
504.67g/mol
Monoisotopic Mass:
504.144g/mol
Rotatable Bond Count:
2
Topological Polar Surface Area:
81.8A^2
Undefined Atom Stereocenter Count:
0
Undefined Bond Stereocenter Count:
0
XLogP3:
5.9
Literature
| Title | Journal |
|---|---|
| Identification and characterization of potential impurities of quetiapine fumarate. | Pharmaceutical development and technology 20090101 |
| Identification, isolation, synthesis and characterization of impurities of quetiapine fumarate. | Die Pharmazie 20080101 |
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