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Molecule
Amprolium
CAS: 121-25-5 · C14H19ClN4
2D Structure
3D Structure
Loading 3D structure...
Basic Information
- CAS Registry Number
- 121-25-5
- Molecular Formula
- C14H19ClN4
- Molecular Mass
- 278.79 g/mol
Identifiers
CAS Registry Number
121-25-5
SMILES
CCCc1ncc(C[n+]2ccccc2C)c(=N)[nH]1.[Cl-]
InChI Key
LCTXBFGHZLGBNU-UHFFFAOYSA-M
InChI
InChI=1S/C14H19N4.ClH/c1-3-6-13-16-9-12(14(15)17-13)10-18-8-5-4-7-11(18)2;/h4-5,7-9H,3,6,10H2,1-2H3,(H2,15,16,17);1H/q+1;/p-1
Names and Synonyms
- Amprolium Synonym
- Pyridinium, 1-[(4-amino-2-propyl-5-pyrimidinyl)methyl]-2-methyl-, chloride (1:1) Synonym
- 1-[(4-Amino-2-propyl-5-pyrimidinyl)methyl]-2-picolinium chloride Synonym
- 2-Picolinium, 1-[(4-amino-2-propyl-5-pyrimidinyl)methyl]-, chloride Synonym
- Pyridinium, 1-[(4-amino-2-propyl-5-pyrimidinyl)methyl]-2-methyl-, chloride Synonym
- Amprolium Synonym
- Anticoccid Synonym
- Amprolium chloride Synonym
- Amprovine Synonym
- Amprolium plus Synonym
- Amprolsol Synonym
- Ampisol Synonym
- 1-((4-Amino-2-propylpyrimidin-5-yl)methyl)-2-methylpyridin-1-ium chloride Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 278.79 g/mol | CAS Common Chemistry |
| 278.78700000000003 g/mol | RDKit | |
| 278.787 g/mol | RDKit | |
| 278.784 g/mol | chempirical lib | |
| Wikipedia Url | https://en.wikipedia.org/wiki/Amprolium | CAS Common Chemistry |
| Canonical SMILES | [Cl-].N=1C=C(C(=NC1CCC)N)C[N+]=2C=CC=CC2C | CAS Common Chemistry |
| InChI | InChI=1S/C14H19N4.ClH/c1-3-6-13-16-9-12(14(15)17-13)10-18-8-5-4-7-11(18)2;/h4-5,7-9H,3,6,10H2,1-2H3,(H2,15,16,17);1H/q+1;/p-1 | CAS Common Chemistry |
| InChI Key | InChIKey=LCTXBFGHZLGBNU-UHFFFAOYSA-M | CAS Common Chemistry |
| Melting Point | 246-248 °C (decomp) | CAS Common Chemistry |
| Name | Amprolium chloride | CAS Common Chemistry |
| Heavy Atom Count | 19 | RDKit |
| Hydrogen Bond Acceptors | 2 | RDKit |
| Hydrogen Bond Donors | 2 | RDKit |
| Rotatable Bonds | 4 | RDKit |
| Aromatic Ring Count | 2 | RDKit |
| Topological Polar Surface Area | 56.410000000000004 Ų | RDKit |
| 56.41 Ų | RDKit | |
| LogP | -1.5101099999999967 | RDKit |
| -1.5101 | RDKit | |
| Molar Refractivity | 68.91340000000002 cm³/mol | RDKit |
| Ring Count | 2 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.3571 | RDKit |
| 0.36 | chempirical lib | |
| Exact Mass | 278.129824288 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
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1
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| Shift (ppm) | Multiplicity | Integration | Assignment |
|---|
200 ppm
180
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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 = 278.79 g/mol. Edit any field — others recompute live.
