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Molecule
Pyridinium, 1-Amino-, Iodide (1:1)
CAS: 6295-87-0 · C5H7IN2
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 6295-87-0
- Molecular Formula
- C5H7IN2
- Molecular Mass
- 222.03 g/mol
Identifiers
CAS Registry Number
6295-87-0
SMILES
N[n+]1ccccc1.[I-]
InChI Key
NDRLPYIMWROJBG-UHFFFAOYSA-M
InChI
InChI=1S/C5H7N2.HI/c6-7-4-2-1-3-5-7;/h1-5H,6H2;1H/q+1;/p-1
Names and Synonyms
- Pyridinium, 1-Amino-, Iodide (1:1) Systematic Name
- Pyridinium, 1-amino-, iodide (1:1) Synonym
- Pyridinium, 1-amino-, iodide Synonym
- 1-Aminopyridinium iodide Synonym
- N-Aminopyridinium iodide Synonym
- NSC 49542 Synonym
- 1-Aminopyridin-1-ium iodide Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 222.03 g/mol | CAS Common Chemistry |
| 222.029 g/mol | RDKit | |
| Canonical SMILES | [I-].N[N+]=1C=CC=CC1 | CAS Common Chemistry |
| InChI | InChI=1S/C5H7N2.HI/c6-7-4-2-1-3-5-7;/h1-5H,6H2;1H/q+1;/p-1 | CAS Common Chemistry |
| InChI Key | InChIKey=NDRLPYIMWROJBG-UHFFFAOYSA-M | CAS Common Chemistry |
| Melting Point | 161-162 °C | CAS Common Chemistry |
| Name | Pyridinium, 1-amino-, iodide (1:1) | CAS Common Chemistry |
| Heavy Atom Count | 8 | RDKit |
| Hydrogen Bond Acceptors | 1 | RDKit |
| Hydrogen Bond Donors | 1 | RDKit |
| Rotatable Bonds | 0 | RDKit |
| Aromatic Ring Count | 1 | RDKit |
| Topological Polar Surface Area | 29.9 Ų | RDKit |
| LogP | -3.3080999999999996 | RDKit |
| -3.3081 | RDKit | |
| Molar Refractivity | 26.787399999999998 cm³/mol | RDKit |
| Ring Count | 1 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.0 | RDKit |
| Exact Mass | 221.965396224 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
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MW = 222.03 g/mol. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C5H7IN2.
