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Molecule
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
Identifiers
CAS Registry Number
6106-46-3
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 Key
BSQIVYOSLFLSGE-RAFJPFSSSA-N
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
Names and Synonyms
- Methscopolamine Nitrate Common Name
- 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) Synonym
- 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) Synonym
- 1αH,5αH-Tropanium, 6β,7β-epoxy-3α-hydroxy-8-methyl-, nitrate, (-)-tropate Synonym
- N-Methylscopolammonium nitrate Synonym
- 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) Synonym
- 3-Oxa-9-azatricyclo[3.3.1.02,4]nonane, 3-oxa-9-azoniatricyclo[3.3.1.02,4]nonane deriv. Synonym
- Mescomine Synonym
- Skopolate Synonym
- Skopyl Synonym
- Viscope Synonym
- Scopolamine methylnitrate Synonym
- Methylscopolamine nitrate Synonym
- Methscopolamine nitrate Synonym
- Hyoscine methonitrate Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 380.40 g/mol | CAS Common Chemistry |
| 380.39700000000016 g/mol | RDKit | |
| 380.397 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 |
| 115.29 Ų | chempirical lib | |
| LogP | 0.8235999999999997 | RDKit |
| 0.8236 | RDKit | |
| Molar Refractivity | 94.08960000000006 cm³/mol | RDKit |
| Ring Count | 4 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.6111 | RDKit |
| 0.61 | chempirical lib | |
| Exact Mass | 380.1583511079999 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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140
120
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40
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 = 380.40 g/mol. Edit any field — others recompute live.
