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Molecule
Atropine Methyl Nitrate
CAS: 52-88-0 · C18H26N2O6
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 52-88-0
- Molecular Formula
- C18H26N2O6
- Molecular Mass
- 366.41 g/mol
Identifiers
CAS Registry Number
52-88-0
SMILES
C[N+]1(C)[C@@H]2CC[C@H]1C[C@@H](OC(=O)C(CO)c1ccccc1)C2.O=[N+]([O-])[O-]
InChI Key
NEDVJZNVOSNSHF-KUMOIWDRNA-N
InChI
InChI=1/C18H26NO3.NO3/c1-19(2)14-8-9-15(19)11-16(10-14)22-18(21)17(12-20)13-6-4-3-5-7-13;2-1(3)4/h3-7,14-17,20H,8-12H2,1-2H3;/q+1;-1/t14-,15+,16+,17?;
Names and Synonyms
- Atropine Methyl Nitrate Common Name
- 8-Azoniabicyclo[3.2.1]octane, 3-(3-hydroxy-1-oxo-2-phenylpropoxy)-8,8-dimethyl-, (3-endo)-, nitrate (1:1) Synonym
- 8-Methylatropinium nitrate Synonym
- 8-Azoniabicyclo[3.2.1]octane, 3-(3-hydroxy-1-oxo-2-phenylpropoxy)-8,8-dimethyl-, endo-(±)-, nitrate (salt) Synonym
- 1αH,5αH-Tropanium, 3α-hydroxy-8-methyl-, nitrate, (±)-tropate (ester) Synonym
- 8-Azoniabicyclo[3.2.1]octane, 3-(3-hydroxy-1-oxo-2-phenylpropoxy)-8,8-dimethyl-, (3-endo)-, nitrate (salt) Synonym
- Atropine methonitrate Synonym
- Atropine methyl nitrate Synonym
- Ekomine Synonym
- Eumydrin Synonym
- Eumydrine Synonym
- Harvatrate Synonym
- dl-Hyoscyamine methylnitrate Synonym
- Metanite Synonym
- Metropine Synonym
- Methylatropine nitrate Synonym
- N-Methylatropine nitrate Synonym
- Eumidrina Synonym
- Europen Synonym
- Pylostropin Synonym
- N-Methylatropinium nitrate Synonym
- 8-Azoniabicyclo[3.2.1]octane, 3-(3-hydroxy-1-oxo-2-phenylpropoxy)-8,8-dimethyl-, endo-, nitrate (salt) Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 366.41 g/mol | CAS Common Chemistry |
| 366.4140000000001 g/mol | RDKit | |
| 366.414 g/mol | RDKit | |
| Canonical SMILES | O=C(OC1CC2CCC(C1)[N+]2(C)C)C(C=3C=CC=CC3)CO.O=N(=O)[O-] | CAS Common Chemistry |
| InChI | InChI=1/C18H26NO3.NO3/c1-19(2)14-8-9-15(19)11-16(10-14)22-18(21)17(12-20)13-6-4-3-5-7-13;2-1(3)4/h3-7,14-17,20H,8-12H2,1-2H3;/q+1;-1/t14-,15+,16+,17?; | CAS Common Chemistry |
| InChI Key | InChIKey=NEDVJZNVOSNSHF-KUMOIWDRNA-N | CAS Common Chemistry |
| Melting Point | 163 °C | CAS Common Chemistry |
| Name | Atropine methyl nitrate | CAS Common Chemistry |
| Heavy Atom Count | 26 | RDKit |
| Hydrogen Bond Acceptors | 6 | RDKit |
| Hydrogen Bond Donors | 1 | RDKit |
| Rotatable Bonds | 4 | RDKit |
| Aromatic Ring Count | 1 | RDKit |
| Topological Polar Surface Area | 112.73 Ų | RDKit |
| 106.06 Ų | chempirical lib | |
| LogP | 1.8363999999999998 | RDKit |
| 1.8364 | RDKit | |
| Molar Refractivity | 94.66260000000005 cm³/mol | RDKit |
| Ring Count | 3 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.6111 | RDKit |
| 0.61 | chempirical lib | |
| Exact Mass | 366.17908655199994 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
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2
1
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200 ppm
180
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| 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 = 366.41 g/mol. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C18H26N2O6.
