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Molecule
Promethazine Hydrochloride
CAS: 58-33-3 · C17H21ClN2S
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 58-33-3
- Molecular Formula
- C17H21ClN2S
- Molecular Mass
- 320.89 g/mol
Identifiers
CAS Registry Number
58-33-3
SMILES
CC(CN1c2ccccc2Sc2ccccc21)N(C)C.Cl
InChI Key
XXPDBLUZJRXNNZ-UHFFFAOYSA-N
InChI
InChI=1S/C17H20N2S.ClH/c1-13(18(2)3)12-19-14-8-4-6-10-16(14)20-17-11-7-5-9-15(17)19;/h4-11,13H,12H2,1-3H3;1H
Names and Synonyms
- Promethazine Hydrochloride Common Name
- Lergigan Synonym
- Genphen Synonym
- 10H-Phenothiazine-10-ethanamine, N,N,α-trimethyl-, hydrochloride (1:1) Synonym
- Phenothiazine, 10-[2-(dimethylamino)propyl]-, monohydrochloride Synonym
- 10H-Phenothiazine-10-ethanamine, N,N,α-trimethyl-, monohydrochloride Synonym
- 10-[2-(Dimethylamino)propyl]phenothiazine hydrochloride Synonym
- Plletia Synonym
- Promethazine hydrochloride Synonym
- Phenergan Synonym
- Promethazine chloride Synonym
- Promethazine monohydrochloride Synonym
- Atosil Synonym
- Fenergan Synonym
- Diprazin Synonym
- Pipolfen Synonym
- Diprasine Synonym
- Romergan Synonym
- Pipolphen Synonym
- Romergan hydrochloride Synonym
- Kinetosin Synonym
- Pyrethia Synonym
- Promethazinium chloride Synonym
- Phena Synonym
- Promasun Synonym
- Hiberna Synonym
- Phencen Synonym
- Dorme Synonym
- Phenergan VC Synonym
- Fellozine Synonym
- Remsed Synonym
- Prorex Synonym
- Fenazil Synonym
- Anergan 25 Synonym
- Anergan 50 Synonym
- Duplamin Synonym
- Prothazine Synonym
- Mepergan Synonym
- Provigan Synonym
- Phanergan D Synonym
- NSC 231688 Synonym
- Himazin Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 320.89 g/mol | CAS Common Chemistry |
| 320.88899999999995 g/mol | RDKit | |
| 320.889 g/mol | RDKit | |
| 322.772 g/mol | chempirical lib | |
| Canonical SMILES | Cl.S1C=2C=CC=CC2N(C=3C=CC=CC13)CC(N(C)C)C | CAS Common Chemistry |
| InChI | InChI=1S/C17H20N2S.ClH/c1-13(18(2)3)12-19-14-8-4-6-10-16(14)20-17-11-7-5-9-15(17)19;/h4-11,13H,12H2,1-3H3;1H | CAS Common Chemistry |
| InChI Key | InChIKey=XXPDBLUZJRXNNZ-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 230-232 °C | CAS Common Chemistry |
| Name | Promethazine hydrochloride | CAS Common Chemistry |
| Heavy Atom Count | 21 | RDKit |
| Hydrogen Bond Acceptors | 3 | RDKit |
| Hydrogen Bond Donors | 0 | RDKit |
| Rotatable Bonds | 3 | RDKit |
| Aromatic Ring Count | 2 | RDKit |
| Topological Polar Surface Area | 6.48 Ų | RDKit |
| 6.02 Ų | chempirical lib | |
| LogP | 4.6612000000000045 | RDKit |
| 4.6612 | RDKit | |
| Molar Refractivity | 94.41000000000005 cm³/mol | RDKit |
| Ring Count | 3 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.2941 | RDKit |
| Exact Mass | 320.111397352 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 = 320.89 g/mol. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C17H21ClN2S.
