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Molecule
Amprolium Hydrochloride
CAS: 137-88-2 · C14H20Cl2N4
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 137-88-2
- Molecular Formula
- C14H20Cl2N4
- Molecular Mass
- 315.25 g/mol
Identifiers
CAS Registry Number
137-88-2
SMILES
CCCc1ncc(C[n+]2ccccc2C)c(=N)[nH]1.Cl.[Cl-]
InChI Key
PJBQYZZKGNOKNJ-UHFFFAOYSA-M
InChI
InChI=1S/C14H19N4.2ClH/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);2*1H/q+1;;/p-1
Names and Synonyms
- Amprolium Hydrochloride Common Name
- Pyridinium, 1-[(4-amino-2-propyl-5-pyrimidinyl)methyl]-2-methyl-, chloride, hydrochloride (1:1:1) Synonym
- 2-Picolinium, 1-[(4-amino-2-propyl-5-pyrimidinyl)methyl]-, chloride, monohydrochloride Synonym
- Pyridinium, 1-[(4-amino-2-propyl-5-pyrimidinyl)methyl]-2-methyl-, chloride, monohydrochloride Synonym
- 1-(4-Amino-2-propyl-5-pyrimidinylmethyl)-2-methylpyridinium chloride hydrochloride Synonym
- 1-(4-Amino-2-n-propyl-5-pyrimidinylmethyl)-2-picolinium chloride hydrochloride Synonym
- Amprol Synonym
- Mepyrium Synonym
- Amprol 25 Synonym
- Amprolium hydrochloride Synonym
- Thiacoccid Synonym
- Amdon Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 315.25 g/mol | CAS Common Chemistry |
| 315.24800000000005 g/mol | RDKit | |
| 315.248 g/mol | RDKit | |
| 315.242 g/mol | chempirical lib | |
| Canonical SMILES | [Cl-].Cl.N=1C=C(C(=NC1CCC)N)C[N+]=2C=CC=CC2C | CAS Common Chemistry |
| InChI | InChI=1S/C14H19N4.2ClH/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);2*1H/q+1;;/p-1 | CAS Common Chemistry |
| InChI Key | InChIKey=PJBQYZZKGNOKNJ-UHFFFAOYSA-M | CAS Common Chemistry |
| Melting Point | 246-247 °C | CAS Common Chemistry |
| Name | Amprolium hydrochloride | CAS Common Chemistry |
| Heavy Atom Count | 20 | 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 | -1.0883099999999983 | RDKit |
| -1.0883 | RDKit | |
| Molar Refractivity | 76.16140000000003 cm³/mol | RDKit |
| Ring Count | 2 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.3571 | RDKit |
| 0.36 | chempirical lib | |
| Exact Mass | 314.106502 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
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1
0 ppm
| Shift (ppm) | Multiplicity | Integration | Assignment |
|---|
200 ppm
180
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20
0 ppm
| Shift (ppm) | DEPT | Assignment |
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Note: These NMR spectra are predicted computationally and may differ from experimental data. Predictions are based on chemical environment analysis.
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MW = 315.25 g/mol. Edit any field — others recompute live.
