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Molecule
Tiquizium Bromide
CAS: 71731-58-3 · C19H24BrNS2
2D Structure
3D Structure
Loading 3D structure...
Basic Information
- CAS Registry Number
- 71731-58-3
- Molecular Formula
- C19H24BrNS2
- Molecular Mass
- 410.45 g/mol
Identifiers
CAS Registry Number
71731-58-3
SMILES
C[N@@+]12CCCC[C@H]1CCC(=C(c1cccs1)c1cccs1)C2.[Br-]
InChI Key
VKBNGRDAHSELMQ-HKRZSZKNNA-M
InChI
InChI=1/C19H24NS2.BrH/c1-20-11-3-2-6-16(20)10-9-15(14-20)19(17-7-4-12-21-17)18-8-5-13-22-18;/h4-5,7-8,12-13,16H,2-3,6,9-11,14H2,1H3;1H/q+1;/p-1/t16-,20-;/s2
Names and Synonyms
- Tiquizium Bromide Synonym
- 2H-Quinolizinium, 3-(di-2-thienylmethylene)octahydro-5-methyl-, bromide (1:1), (5R,9aR)-rel- Synonym
- 2H-Quinolizinium, 3-(di-2-thienylmethylene)octahydro-5-methyl-, bromide, trans- Synonym
- 2H-Quinolizinium, 3-(di-2-thienylmethylene)octahydro-5-methyl-, bromide, (5R,9aR)-rel- Synonym
- HSR 902 Synonym
- Tiquizium bromide Synonym
- Thiaton Synonym
- HS 902 Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 410.45 g/mol | CAS Common Chemistry |
| 410.4460000000001 g/mol | RDKit | |
| 410.446 g/mol | RDKit | |
| Canonical SMILES | [Br-].S1C=CC=C1C(C=2SC=CC2)=C3CCC4CCCC[N+]4(C)C3 | CAS Common Chemistry |
| InChI | InChI=1/C19H24NS2.BrH/c1-20-11-3-2-6-16(20)10-9-15(14-20)19(17-7-4-12-21-17)18-8-5-13-22-18;/h4-5,7-8,12-13,16H,2-3,6,9-11,14H2,1H3;1H/q+1;/p-1/t16-,20-;/s2 | CAS Common Chemistry |
| InChI Key | InChIKey=VKBNGRDAHSELMQ-HKRZSZKNNA-M | CAS Common Chemistry |
| Melting Point | 278-281 °C (decomp) | CAS Common Chemistry |
| Name | Tiquizium bromide | CAS Common Chemistry |
| Heavy Atom Count | 23 | RDKit |
| Hydrogen Bond Acceptors | 2 | RDKit |
| Hydrogen Bond Donors | 0 | RDKit |
| Rotatable Bonds | 2 | RDKit |
| Aromatic Ring Count | 2 | RDKit |
| Topological Polar Surface Area | 0.0 Ų | RDKit |
| LogP | 2.4084000000000003 | RDKit |
| 2.4084 | RDKit | |
| Molar Refractivity | 97.45140000000006 cm³/mol | RDKit |
| Ring Count | 4 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.4737 | RDKit |
| Exact Mass | 409.053353868 g/mol | RDKit |
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 = 410.45 g/mol. Edit any field — others recompute live.
