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Molecule
Acepromazine Maleate
CAS: 3598-37-6 · C23H26N2O5S
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 3598-37-6
- Molecular Formula
- C23H26N2O5S
- Molecular Mass
- 442.54 g/mol
Identifiers
CAS Registry Number
3598-37-6
SMILES
CC(=O)c1ccc2c(c1)N(CCCN(C)C)c1ccccc1S2.O=C(O)/C=CC(=O)O
InChI Key
FQRHOOHLUYHMGG-BTJKTKAUSA-N
InChI
InChI=1S/C19H22N2OS.C4H4O4/c1-14(22)15-9-10-19-17(13-15)21(12-6-11-20(2)3)16-7-4-5-8-18(16)23-19;5-3(6)1-2-4(7)8/h4-5,7-10,13H,6,11-12H2,1-3H3;1-2H,(H,5,6)(H,7,8)/b;2-1-
Names and Synonyms
- Acepromazine Maleate Common Name
- Ethanone, 1-[10-[3-(dimethylamino)propyl]-10H-phenothiazin-2-yl]-, (2Z)-2-butenedioate (1:1) Synonym
- Ketone, 10-[3-(dimethylamino)propyl]phenothiazin-2-yl methyl, maleate (1:1) Synonym
- Ethanone, 1-[10-[3-(dimethylamino)propyl]-10H-phenothiazin-2-yl]-, (Z)-2-butenedioate (1:1) Synonym
- Ketone, 10-[3-(dimethylamino)propyl]phenothiazin-2-yl methyl, maleate Synonym
- Maleic acid, compd. with 10-(3-dimethylaminopropyl)phenothiazin-2-yl methyl ketone Synonym
- Acepromazine maleate Synonym
- Acepromazine monomaleate Synonym
- Anatran Synonym
- Notenzil Synonym
- Plegicil Synonym
- Soprontin Synonym
- Acetylpromazine maleate Synonym
- Atravet Synonym
- Sedalin Synonym
- Calmivet Synonym
- Notensil Synonym
- NSC 264522 Synonym
- Acetopromazine maleate salt Synonym
- Calmo Neosan Synonym
- Acepran Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Melting Point | 135-136 °C | CAS Common Chemistry |
| Molecular Mass | 442.54 g/mol | CAS Common Chemistry |
| 442.5370000000001 g/mol | RDKit | |
| 442.537 g/mol | RDKit | |
| 442.53 g/mol | chempirical lib | |
| Canonical SMILES | O=C(O)C=CC(=O)O.O=C(C1=CC=C2SC=3C=CC=CC3N(C2=C1)CCCN(C)C)C | CAS Common Chemistry |
| InChI | InChI=1S/C19H22N2OS.C4H4O4/c1-14(22)15-9-10-19-17(13-15)21(12-6-11-20(2)3)16-7-4-5-8-18(16)23-19;5-3(6)1-2-4(7)8/h4-5,7-10,13H,6,11-12H2,1-3H3;1-2H,(H,5,6)(H,7,8)/b;2-1- | CAS Common Chemistry |
| InChI Key | InChIKey=FQRHOOHLUYHMGG-BTJKTKAUSA-N | CAS Common Chemistry |
| Name | Acepromazine maleate | CAS Common Chemistry |
| Heavy Atom Count | 31 | RDKit |
| Hydrogen Bond Acceptors | 6 | RDKit |
| Hydrogen Bond Donors | 2 | RDKit |
| Rotatable Bonds | 7 | RDKit |
| Aromatic Ring Count | 2 | RDKit |
| Topological Polar Surface Area | 98.15000000000002 Ų | RDKit |
| 98.15 Ų | RDKit | |
| LogP | 4.155400000000002 | RDKit |
| 4.1554 | RDKit | |
| 3.76 | chempirical lib | |
| Molar Refractivity | 121.6001000000001 cm³/mol | RDKit |
| Ring Count | 3 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.2609 | RDKit |
| 0.26 | chempirical lib | |
| Exact Mass | 442.1562429319999 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
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| Shift (ppm) | Multiplicity | Integration | Assignment |
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200 ppm
180
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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 = 442.54 g/mol. Edit any field — others recompute live.
