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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
Names and Synonyms:
Atropine Methyl Nitrate
8-Azoniabicyclo[3.2.1]octane, 3-(3-hydroxy-1-oxo-2-phenylpropoxy)-8,8-dimethyl-, (3-endo)-, nitrate (1:1)
8-Methylatropinium nitrate
8-Azoniabicyclo[3.2.1]octane, 3-(3-hydroxy-1-oxo-2-phenylpropoxy)-8,8-dimethyl-, endo-(±)-, nitrate (salt)
1αH,5αH-Tropanium, 3α-hydroxy-8-methyl-, nitrate, (±)-tropate (ester)
8-Azoniabicyclo[3.2.1]octane, 3-(3-hydroxy-1-oxo-2-phenylpropoxy)-8,8-dimethyl-, (3-endo)-, nitrate (salt)
Atropine methonitrate
Atropine methyl nitrate
Ekomine
Eumydrin
Eumydrine
Harvatrate
dl-Hyoscyamine methylnitrate
Metanite
Metropine
Methylatropine nitrate
N-Methylatropine nitrate
Eumidrina
Europen
Pylostropin
N-Methylatropinium nitrate
8-Azoniabicyclo[3.2.1]octane, 3-(3-hydroxy-1-oxo-2-phenylpropoxy)-8,8-dimethyl-, endo-, nitrate (salt)
Identifiers:
SMILES:
C[N+]1(C)[C@@H]2CC[C@H]1C[C@@H](OC(=O)C(CO)c1ccccc1)C2.O=[N+]([O-])[O-]
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?;
Key Properties
Melting Point
163 °C
CAS Common Chemistry
Spectral Data
NMR, IR, and Mass spectral data
1H NMR
13C NMR
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.
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 366.41 g/mol | CAS Common Chemistry |
| 366.4140000000001 g/mol | RDKit | |
| 366.17908655199994 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 |
| LogP | 1.8363999999999998 | RDKit |
| Molar Refractivity | 94.66260000000005 | RDKit |
