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Methscopolamine Nitrate
CAS: 6106-46-3 | C18H24N2O7
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
6106-46-3
Molecular Formula:
C18H24N2O7
Molecular Mass:
380.40 g/mol
Names and Synonyms:
Methscopolamine Nitrate
3-Oxa-9-azoniatricyclo[3.3.1.02,4]nonane, 7-[(2S)-3-hydroxy-1-oxo-2-phenylpropoxy]-9,9-dimethyl-, (1α,2β,4β,5α,7β)-, nitrate (1:1)
3-Oxa-9-azoniatricyclo[3.3.1.02,4]nonane, 7-(3-hydroxy-1-oxo-2-phenylpropoxy)-9,9-dimethyl-, [7(S)-(1α,2β,4β,5α,7β)]-, nitrate (salt)
1αH,5αH-Tropanium, 6β,7β-epoxy-3α-hydroxy-8-methyl-, nitrate, (-)-tropate
N-Methylscopolammonium nitrate
3-Oxa-9-azoniatricyclo[3.3.1.02,4]nonane, 7-[(2S)-3-hydroxy-1-oxo-2-phenylpropoxy]-9,9-dimethyl-, (1α,2β,4β,5α,7β)-, nitrate (salt)
3-Oxa-9-azatricyclo[3.3.1.02,4]nonane, 3-oxa-9-azoniatricyclo[3.3.1.02,4]nonane deriv.
Mescomine
Skopolate
Skopyl
Viscope
Scopolamine methylnitrate
Methylscopolamine nitrate
Methscopolamine nitrate
Hyoscine methonitrate
Identifiers:
SMILES:
C[N+]1(C)[C@@H]2C[C@@H](OC(=O)[C@H](CO)c3ccccc3)C[C@H]1[C@@H]1O[C@@H]12.O=[N+]([O-])[O-]
InChI:
InChI=1S/C18H24NO4.NO3/c1-19(2)14-8-12(9-15(19)17-16(14)23-17)22-18(21)13(10-20)11-6-4-3-5-7-11;2-1(3)4/h3-7,12-17,20H,8-10H2,1-2H3;/q+1;-1/t12-,13-,14-,15+,16-,17+;/m1./s1
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 | 380.40 g/mol | CAS Common Chemistry |
| 380.39700000000016 g/mol | RDKit | |
| 380.1583511079999 g/mol | RDKit | |
| Canonical SMILES | O=C(OC1CC2C3OC3C(C1)[N+]2(C)C)C(C=4C=CC=CC4)CO.O=N(=O)[O-] | CAS Common Chemistry |
| InChI | InChI=1S/C18H24NO4.NO3/c1-19(2)14-8-12(9-15(19)17-16(14)23-17)22-18(21)13(10-20)11-6-4-3-5-7-11;2-1(3)4/h3-7,12-17,20H,8-10H2,1-2H3;/q+1;-1/t12-,13-,14-,15+,16-,17+;/m1./s1 | CAS Common Chemistry |
| InChI Key | InChIKey=BSQIVYOSLFLSGE-RAFJPFSSSA-N | CAS Common Chemistry |
| Name | Methscopolamine nitrate | CAS Common Chemistry |
| Heavy Atom Count | 27 | RDKit |
| Hydrogen Bond Acceptors | 7 | RDKit |
| Hydrogen Bond Donors | 1 | RDKit |
| Rotatable Bonds | 4 | RDKit |
| Aromatic Ring Count | 1 | RDKit |
| Topological Polar Surface Area | 125.26 Ų | RDKit |
| LogP | 0.8235999999999997 | RDKit |
| Molar Refractivity | 94.08960000000006 | RDKit |
