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Strychnidin-10-One, Hydrochloride (1:1)
CAS: 1421-86-9 | C21H23ClN2O2
2D Structure
3D Structure
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Basic Information
CAS Registry Number:
1421-86-9
Molecular Formula:
C21H23ClN2O2
Molecular Mass:
370.88 g/mol
Names and Synonyms:
Strychnidin-10-One, Hydrochloride (1:1)
Strychnidin-10-one, hydrochloride (1:1)
Strychnine, monohydrochloride
Strychnidin-10-one, monohydrochloride
4,6-Methano-6H,14H-indolo[3,2,1-ij]oxepino[2,3,4-de]pyrrolo[2,3-h]quinoline, strychnidin-10-one deriv.
Strychnine hydrochloride
Identifiers:
SMILES:
Cl.O=C1C[C@@H]2OCC=C3CN4CC[C@]56c7ccccc7N1[C@H]5[C@H]2[C@H]3C[C@H]46
InChI:
InChI=1S/C21H22N2O2.ClH/c24-18-10-16-19-13-9-17-21(6-7-22(17)11-12(13)5-8-25-16)14-3-1-2-4-15(14)23(18)20(19)21;/h1-5,13,16-17,19-20H,6-11H2;1H/t13-,16-,17-,19-,20-,21+;/m0./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 | 370.88 g/mol | CAS Common Chemistry |
| 370.88000000000005 g/mol | RDKit | |
| 370.144805656 g/mol | RDKit | |
| Canonical SMILES | Cl.O=C1N2C=3C=CC=CC3C45CCN6CC7=CCOC(C1)C(C7CC64)C25 | CAS Common Chemistry |
| InChI | InChI=1S/C21H22N2O2.ClH/c24-18-10-16-19-13-9-17-21(6-7-22(17)11-12(13)5-8-25-16)14-3-1-2-4-15(14)23(18)20(19)21;/h1-5,13,16-17,19-20H,6-11H2;1H/t13-,16-,17-,19-,20-,21+;/m0./s1 | CAS Common Chemistry |
| InChI Key | InChIKey=VLXYTKMPCOQKEM-ZEYGOCRCSA-N | CAS Common Chemistry |
| Name | Strychnidin-10-one, hydrochloride (1:1) | CAS Common Chemistry |
| Heavy Atom Count | 26 | RDKit |
| Hydrogen Bond Acceptors | 3 | RDKit |
| Hydrogen Bond Donors | 0 | RDKit |
| Rotatable Bonds | 0 | RDKit |
| Aromatic Ring Count | 1 | RDKit |
| Topological Polar Surface Area | 32.78 Ų | RDKit |
| LogP | 2.5143000000000004 | RDKit |
| Molar Refractivity | 100.65700000000004 | RDKit |
