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Molecule
Quetiapine Fumarate
CAS: 111974-72-2 · C25H29N3O6S
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 111974-72-2
- Molecular Formula
- C25H29N3O6S
- Molecular Mass
- 499.59 g/mol
Identifiers
CAS Registry Number
111974-72-2
SMILES
O=C(O)/C=C/C(=O)O.OCCOCCN1CCN(C2=Nc3ccccc3Sc3ccccc32)CC1
InChI Key
VRHJBWUIWQOFLF-WLHGVMLRSA-N
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+
Names and Synonyms
- Quetiapine Fumarate Common Name
- Ethanol, 2-[2-(4-dibenzo[b,f][1,4]thiazepin-11-yl-1-piperazinyl)ethoxy]-, (2E)-2-butenedioate (2:1) Synonym
- Ethanol, 2-[2-(4-dibenzo[b,f][1,4]thiazepin-11-yl-1-piperazinyl)ethoxy]-, (E)-2-butenedioate (2:1) (salt) Synonym
- Ethanol, 2-[2-(4-dibenzo[b,f][1,4]thiazepin-11-yl-1-piperazinyl)ethoxy]-, (2E)-2-butenedioate (2:1) (salt) Synonym
- Dibenzo[b,f][1,4]thiazepine, ethanol deriv. Synonym
- ICI 204636 Synonym
- Seroquel Synonym
- ZM 204636 Synonym
- Quetiapine fumarate Synonym
- ZD 5077 Synonym
- Quetiapine hemifumarate Synonym
- Loquen Synonym
- Quitpin Synonym
- Quetros Synonym
- Kwetaplex Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 499.59 g/mol | CAS Common Chemistry |
| 499.58900000000017 g/mol | RDKit | |
| 499.589 g/mol | RDKit | |
| 501.475 g/mol | chempirical lib | |
| 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 |
| 122.9 Ų | RDKit | |
| 122.44 Ų | chempirical lib | |
| LogP | 2.567800000000002 | RDKit |
| 2.5678 | RDKit | |
| Molar Refractivity | 133.53339999999994 cm³/mol | RDKit |
| Ring Count | 4 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.32 | RDKit |
| Exact Mass | 499.177706648 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
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| Shift (ppm) | Multiplicity | Integration | Assignment |
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200 ppm
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| 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.
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MW = 499.59 g/mol. Edit any field — others recompute live.
