Back to Search
Molecule
Pionin
CAS: 15763-48-1 · C23H39IN2S2
2D Structure
3D Structure
Loading 3D structure...
Basic Information
- CAS Registry Number
- 15763-48-1
- Molecular Formula
- C23H39IN2S2
- Molecular Mass
- 534.62 g/mol
Identifiers
CAS Registry Number
15763-48-1
SMILES
CCCCCCCN1C(C)=CSC1=Cc1scc(C)[n+]1CCCCCCC.[I-]
InChI Key
DQYSALLXMHVJAV-UHFFFAOYSA-M
InChI
InChI=1S/C23H39N2S2.HI/c1-5-7-9-11-13-15-24-20(3)18-26-22(24)17-23-25(21(4)19-27-23)16-14-12-10-8-6-2;/h17-19H,5-16H2,1-4H3;1H/q+1;/p-1
Names and Synonyms
- Pionin Synonym
- Thiazolium, 3-heptyl-2-[(3-heptyl-4-methyl-2(3H)-thiazolylidene)methyl]-4-methyl-, iodide (1:1) Synonym
- Thiazolium, 3-heptyl-2-[(3-heptyl-4-methyl-4-thiazolin-2-ylidene)methyl]-4-methyl-, iodide Synonym
- Thiazolium, 3-heptyl-2-[(3-heptyl-4-methyl-2(3H)-thiazolylidene)methyl]-4-methyl-, iodide Synonym
- 3-Heptyl-2-[(3-heptyl-4-methyl-4-thiazolin-2-ylidene)methyl]-4-methylthialzolium iodide Synonym
- 4,4′-Dimethyl-3,3′-diheptyl-2,2′-thiazolocyanine iodide Synonym
- Kankohso 201 Synonym
- Pionin Synonym
- Quaternium 73 Synonym
- NK 266 Synonym
- 3-Heptyl-2-[(3-heptyl-4-methyl-3H-thiazol-2-ylidene)methyl]-4-methylthiazolium iodide Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 534.62 g/mol | CAS Common Chemistry |
| 534.6170000000004 g/mol | RDKit | |
| 534.617 g/mol | RDKit | |
| 536.496 g/mol | chempirical lib | |
| Canonical SMILES | [I-].S1C=C(N(C1=CC=2SC=C([N+]2CCCCCCC)C)CCCCCCC)C | CAS Common Chemistry |
| InChI | InChI=1S/C23H39N2S2.HI/c1-5-7-9-11-13-15-24-20(3)18-26-22(24)17-23-25(21(4)19-27-23)16-14-12-10-8-6-2;/h17-19H,5-16H2,1-4H3;1H/q+1;/p-1 | CAS Common Chemistry |
| InChI Key | InChIKey=DQYSALLXMHVJAV-UHFFFAOYSA-M | CAS Common Chemistry |
| Name | Pionin | CAS Common Chemistry |
| Heavy Atom Count | 28 | RDKit |
| Hydrogen Bond Acceptors | 3 | RDKit |
| Hydrogen Bond Donors | 0 | RDKit |
| Rotatable Bonds | 13 | RDKit |
| Aromatic Ring Count | 1 | RDKit |
| Topological Polar Surface Area | 7.12 Ų | RDKit |
| LogP | 4.497320000000004 | RDKit |
| 4.4973 | RDKit | |
| Molar Refractivity | 122.80000000000008 cm³/mol | RDKit |
| Ring Count | 2 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.6957 | RDKit |
| Exact Mass | 534.159939248 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
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.
External Resources
Convert
Quick conversion
MW = 534.62 g/mol. Edit any field — others recompute live.
