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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
Names and Synonyms:
Mequitazine
10H-Phenothiazine, 10-(1-azabicyclo[2.2.2]oct-3-ylmethyl)-
Phenothiazine, 10-(3-quinuclidinylmethyl)-
10-(1-Azabicyclo[2.2.2]oct-3-ylmethyl)-10H-phenothiazine
LM 209
Mequitazine
Nipolazin
Mircol
Metaplexan
Zesulan
Primalan
Butix
NSC 303612
Quitadrill
10-(1-Azabicyclo[2.2.2]octan-3-ylmethyl)phenothiazine
10-(Quinuclidin-3-ylmethyl)phenothiazine
Identifiers:
SMILES:
c1ccc2c(c1)Sc1ccccc1N2CC1CN2CCC1CC2
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
Key Properties
Melting Point
130.5 °C
CAS Common Chemistry
Spectral Data
NMR, IR, and Mass spectral data
1H NMR
13C NMR
Predicting NMR spectra...
10 ppm
9
8
7
6
5
4
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.
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 322.48 g/mol | CAS Common Chemistry |
| 322.47700000000015 g/mol | RDKit | |
| 322.15036970399996 g/mol | RDKit | |
| 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 |
| LogP | 4.631100000000005 | RDKit |
| Molar Refractivity | 96.66700000000006 | RDKit |
