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Molecule
Mequitazine
CAS: 29216-28-2 · C20H22N2S
2D Structure
3D Structure
Loading 3D structure...
Basic Information
- CAS Registry Number
- 29216-28-2
- Molecular Formula
- C20H22N2S
- Molecular Mass
- 322.48 g/mol
Identifiers
CAS Registry Number
29216-28-2
SMILES
c1ccc2c(c1)Sc1ccccc1N2CC1CN2CCC1CC2
InChI Key
HOKDBMAJZXIPGC-UHFFFAOYSA-N
InChI
InChI=1S/C20H22N2S/c1-3-7-19-17(5-1)22(18-6-2-4-8-20(18)23-19)14-16-13-21-11-9-15(16)10-12-21/h1-8,15-16H,9-14H2
Names and Synonyms
- Mequitazine Synonym
- 10H-Phenothiazine, 10-(1-azabicyclo[2.2.2]oct-3-ylmethyl)- Synonym
- Phenothiazine, 10-(3-quinuclidinylmethyl)- Synonym
- 10-(1-Azabicyclo[2.2.2]oct-3-ylmethyl)-10H-phenothiazine Synonym
- LM 209 Synonym
- Mequitazine Synonym
- Nipolazin Synonym
- Mircol Synonym
- Metaplexan Synonym
- Zesulan Synonym
- Primalan Synonym
- Butix Synonym
- NSC 303612 Synonym
- Quitadrill Synonym
- 10-(1-Azabicyclo[2.2.2]octan-3-ylmethyl)phenothiazine Synonym
- 10-(Quinuclidin-3-ylmethyl)phenothiazine Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 322.48 g/mol | CAS Common Chemistry |
| 322.47700000000015 g/mol | RDKit | |
| 322.477 g/mol | RDKit | |
| 324.363 g/mol | chempirical lib | |
| Canonical SMILES | S1C=2C=CC=CC2N(C=3C=CC=CC13)CC4CN5CCC4CC5 | CAS Common Chemistry |
| InChI | InChI=1S/C20H22N2S/c1-3-7-19-17(5-1)22(18-6-2-4-8-20(18)23-19)14-16-13-21-11-9-15(16)10-12-21/h1-8,15-16H,9-14H2 | CAS Common Chemistry |
| InChI Key | InChIKey=HOKDBMAJZXIPGC-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 130.5 °C | CAS Common Chemistry |
| Name | Mequitazine | CAS Common Chemistry |
| Heavy Atom Count | 23 | RDKit |
| Hydrogen Bond Acceptors | 3 | RDKit |
| Hydrogen Bond Donors | 0 | RDKit |
| Rotatable Bonds | 2 | RDKit |
| Aromatic Ring Count | 2 | RDKit |
| Topological Polar Surface Area | 6.48 Ų | RDKit |
| 6.02 Ų | chempirical lib | |
| LogP | 4.631100000000005 | RDKit |
| 4.6311 | RDKit | |
| Molar Refractivity | 96.66700000000006 cm³/mol | RDKit |
| Ring Count | 6 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.4 | RDKit |
| Exact Mass | 322.15036970399996 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
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8
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5
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3
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.
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MW = 322.48 g/mol. Edit any field — others recompute live.
