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Quetiapine Fumarate
CAS: 111974-72-2 | C25H29N3O6S
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
111974-72-2
Molecular Formula:
C25H29N3O6S
Molecular Mass:
499.59 g/mol
Names and Synonyms:
Quetiapine Fumarate
Ethanol, 2-[2-(4-dibenzo[b,f][1,4]thiazepin-11-yl-1-piperazinyl)ethoxy]-, (2E)-2-butenedioate (2:1)
Ethanol, 2-[2-(4-dibenzo[b,f][1,4]thiazepin-11-yl-1-piperazinyl)ethoxy]-, (E)-2-butenedioate (2:1) (salt)
Ethanol, 2-[2-(4-dibenzo[b,f][1,4]thiazepin-11-yl-1-piperazinyl)ethoxy]-, (2E)-2-butenedioate (2:1) (salt)
Dibenzo[b,f][1,4]thiazepine, ethanol deriv.
ICI 204636
Seroquel
ZM 204636
Quetiapine fumarate
ZD 5077
Quetiapine hemifumarate
Loquen
Quitpin
Quetros
Kwetaplex
Identifiers:
SMILES:
O=C(O)/C=C/C(=O)O.OCCOCCN1CCN(C2=Nc3ccccc3Sc3ccccc32)CC1
InChI:
InChI=1S/C21H25N3O2S.C4H4O4/c25-14-16-26-15-13-23-9-11-24(12-10-23)21-17-5-1-3-7-19(17)27-20-8-4-2-6-18(20)22-21;5-3(6)1-2-4(7)8/h1-8,25H,9-16H2;1-2H,(H,5,6)(H,7,8)/b;2-1+
Spectral Data
NMR, IR, and Mass spectral data
1H NMR
13C NMR
Predicting NMR spectra...
10 ppm
9
8
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2
1
0 ppm
| Shift (ppm) | Multiplicity | Integration | Assignment |
|---|
200 ppm
180
160
140
120
100
80
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40
20
0 ppm
| Shift (ppm) | DEPT | Assignment |
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Note: These NMR spectra are predicted computationally and may differ from experimental data. Predictions are based on chemical environment analysis.
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 499.59 g/mol | CAS Common Chemistry |
| 499.58900000000017 g/mol | RDKit | |
| 499.177706648 g/mol | RDKit | |
| Canonical SMILES | O=C(O)C=CC(=O)O.OCCOCCN1CCN(C2=NC=3C=CC=CC3SC=4C=CC=CC42)CC1 | CAS Common Chemistry |
| InChI | InChI=1S/C21H25N3O2S.C4H4O4/c25-14-16-26-15-13-23-9-11-24(12-10-23)21-17-5-1-3-7-19(17)27-20-8-4-2-6-18(20)22-21;5-3(6)1-2-4(7)8/h1-8,25H,9-16H2;1-2H,(H,5,6)(H,7,8)/b;2-1+ | CAS Common Chemistry |
| InChI Key | InChIKey=VRHJBWUIWQOFLF-WLHGVMLRSA-N | CAS Common Chemistry |
| Name | Quetiapine fumarate | CAS Common Chemistry |
| Heavy Atom Count | 35 | RDKit |
| Hydrogen Bond Acceptors | 8 | RDKit |
| Hydrogen Bond Donors | 3 | RDKit |
| Rotatable Bonds | 7 | RDKit |
| Aromatic Ring Count | 2 | RDKit |
| Topological Polar Surface Area | 122.89999999999999 Ų | RDKit |
| LogP | 2.567800000000002 | RDKit |
| Molar Refractivity | 133.53339999999994 | RDKit |
