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Molecule
(±)-Trimeprazine
CAS: 84-96-8 · C18H22N2S
2D Structure
3D Structure
Loading 3D structure...
Basic Information
- CAS Registry Number
- 84-96-8
- Molecular Formula
- C18H22N2S
- Molecular Mass
- 298.45 g/mol
Identifiers
CAS Registry Number
84-96-8
SMILES
CC(CN(C)C)CN1c2ccccc2Sc2ccccc21
InChI Key
ZZHLYYDVIOPZBE-UHFFFAOYSA-N
InChI
InChI=1S/C18H22N2S/c1-14(12-19(2)3)13-20-15-8-4-6-10-17(15)21-18-11-7-5-9-16(18)20/h4-11,14H,12-13H2,1-3H3
Names and Synonyms
- (±)-Trimeprazine Common Name
- 10H-Phenothiazine-10-propanamine, N,N,β-trimethyl- Synonym
- Phenothiazine, 10-[3-(dimethylamino)-2-methylpropyl]- Synonym
- N,N,β-Trimethyl-10H-phenothiazine-10-propanamine Synonym
- Alimemazine Synonym
- Alimezine Synonym
- 10-[3-(Dimethylamino)-2-methylpropyl]phenothiazine Synonym
- 10-(2-Methyl-3-dimethylaminopropyl)phenothiazine Synonym
- Methylpromazine Synonym
- Trimeprazine Synonym
- Teralen Synonym
- Bayer 1219 Synonym
- dl-Trimeprazine Synonym
- (±)-Trimeprazine Synonym
- (±)-Alimemazine Synonym
- Teralene Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 298.45 g/mol | CAS Common Chemistry |
| 298.45500000000004 g/mol | RDKit | |
| 298.455 g/mol | RDKit | |
| 300.341 g/mol | chempirical lib | |
| Canonical SMILES | S1C=2C=CC=CC2N(C=3C=CC=CC13)CC(C)CN(C)C | CAS Common Chemistry |
| InChI | InChI=1S/C18H22N2S/c1-14(12-19(2)3)13-20-15-8-4-6-10-17(15)21-18-11-7-5-9-16(18)20/h4-11,14H,12-13H2,1-3H3 | CAS Common Chemistry |
| InChI Key | InChIKey=ZZHLYYDVIOPZBE-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 68 °C | CAS Common Chemistry |
| Name | (±)-Trimeprazine | CAS Common Chemistry |
| Heavy Atom Count | 21 | RDKit |
| Hydrogen Bond Acceptors | 3 | RDKit |
| Hydrogen Bond Donors | 0 | RDKit |
| Rotatable Bonds | 4 | RDKit |
| Aromatic Ring Count | 2 | RDKit |
| Topological Polar Surface Area | 6.48 Ų | RDKit |
| 6.02 Ų | chempirical lib | |
| LogP | 4.487000000000004 | RDKit |
| 4.487 | RDKit | |
| Molar Refractivity | 91.73100000000005 cm³/mol | RDKit |
| Ring Count | 3 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.3333 | RDKit |
| Exact Mass | 298.15036970399996 g/mol | RDKit |
| Boiling Point | 150-175 °C @ 0.3 Torr | CAS Common Chemistry |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
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2
1
0 ppm
| Shift (ppm) | Multiplicity | Integration | Assignment |
|---|
200 ppm
180
160
140
120
100
80
60
40
20
0 ppm
| Shift (ppm) | DEPT | Assignment |
|---|
Note: These NMR spectra are predicted computationally and may differ from experimental data. Predictions are based on chemical environment analysis.
External Resources
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MW = 298.45 g/mol. Edit any field — others recompute live.
