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Molecule
Promazine Hydrochloride
CAS: 53-60-1 · C17H21ClN2S
2D Structure
3D Structure
Loading 3D structure...
Basic Information
- CAS Registry Number
- 53-60-1
- Molecular Formula
- C17H21ClN2S
- Molecular Mass
- 320.89 g/mol
Identifiers
CAS Registry Number
53-60-1
SMILES
CN(C)CCCN1c2ccccc2Sc2ccccc21.Cl
InChI Key
JIVSXRLRGOICGA-UHFFFAOYSA-N
InChI
InChI=1S/C17H20N2S.ClH/c1-18(2)12-7-13-19-14-8-3-5-10-16(14)20-17-11-6-4-9-15(17)19;/h3-6,8-11H,7,12-13H2,1-2H3;1H
Names and Synonyms
- Promazine Hydrochloride Synonym
- 10H-Phenothiazine-10-propanamine, N,N-dimethyl-, hydrochloride (1:1) Synonym
- Phenothiazine, 10-[3-(dimethylamino)propyl]-, monohydrochloride Synonym
- 10H-Phenothiazine-10-propanamine, N,N-dimethyl-, monohydrochloride Synonym
- 10-(γ-Dimethylamino-n-propyl)phenothiazine hydrochloride Synonym
- Promazine hydrochloride Synonym
- Esparinal Synonym
- Sparine Synonym
- Promazine monohydrochloride Synonym
- Propazin (pharmaceutical) Synonym
- Propazine Synonym
- Propazin Synonym
- Promwill Synonym
- Talofen Synonym
- Liranol Synonym
- Prolactyl Synonym
- Prozine Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 320.89 g/mol | CAS Common Chemistry |
| 320.88900000000007 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)CCCN(C)C | CAS Common Chemistry |
| InChI | InChI=1S/C17H20N2S.ClH/c1-18(2)12-7-13-19-14-8-3-5-10-16(14)20-17-11-6-4-9-15(17)19;/h3-6,8-11H,7,12-13H2,1-2H3;1H | CAS Common Chemistry |
| InChI Key | InChIKey=JIVSXRLRGOICGA-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 181 °C (decomp) | CAS Common Chemistry |
| Name | Promazine hydrochloride | 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 | 4.662800000000004 | RDKit |
| 4.6628 | RDKit | |
| Molar Refractivity | 94.43200000000004 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...
10 ppm
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| Shift (ppm) | Multiplicity | Integration | Assignment |
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200 ppm
180
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20
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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.
