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Molecule
Strychnidin-10-One, 2,3-Dimethoxy-, Hydrochloride (1:1)
CAS: 5786-96-9 · C23H27ClN2O4
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 5786-96-9
- Molecular Formula
- C23H27ClN2O4
- Molecular Mass
- 430.93 g/mol
Identifiers
CAS Registry Number
5786-96-9
SMILES
COc1cc2c(cc1OC)[C@@]13CCN4CC5=CCO[C@H]6CC(=O)N2[C@H]1[C@H]6[C@H]5C[C@H]43.Cl
InChI Key
LOAGDNZFQUISCJ-SUJBTXFYSA-N
InChI
InChI=1S/C23H26N2O4.ClH/c1-27-16-8-14-15(9-17(16)28-2)25-20(26)10-18-21-13-7-19-23(14,22(21)25)4-5-24(19)11-12(13)3-6-29-18;/h3,8-9,13,18-19,21-22H,4-7,10-11H2,1-2H3;1H/t13-,18-,19-,21-,22-,23+;/m0./s1
Names and Synonyms
- Strychnidin-10-One, 2,3-Dimethoxy-, Hydrochloride (1:1) Systematic Name
- Strychnidin-10-one, 2,3-dimethoxy-, hydrochloride (1:1) Synonym
- Brucine, monohydrochloride Synonym
- Strychnidin-10-one, 2,3-dimethoxy-, monohydrochloride Synonym
- Brucine hydrochloride Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 430.93 g/mol | CAS Common Chemistry |
| 430.9320000000001 g/mol | RDKit | |
| 430.932 g/mol | RDKit | |
| 430.929 g/mol | chempirical lib | |
| Canonical SMILES | Cl.O=C1N2C3=CC(OC)=C(OC)C=C3C45CCN6CC7=CCOC(C1)C(C7CC64)C25 | CAS Common Chemistry |
| InChI | InChI=1S/C23H26N2O4.ClH/c1-27-16-8-14-15(9-17(16)28-2)25-20(26)10-18-21-13-7-19-23(14,22(21)25)4-5-24(19)11-12(13)3-6-29-18;/h3,8-9,13,18-19,21-22H,4-7,10-11H2,1-2H3;1H/t13-,18-,19-,21-,22-,23+;/m0./s1 | CAS Common Chemistry |
| InChI Key | InChIKey=LOAGDNZFQUISCJ-SUJBTXFYSA-N | CAS Common Chemistry |
| Name | Strychnidin-10-one, 2,3-dimethoxy-, hydrochloride (1:1) | CAS Common Chemistry |
| Heavy Atom Count | 30 | RDKit |
| Hydrogen Bond Acceptors | 5 | RDKit |
| Hydrogen Bond Donors | 0 | RDKit |
| Rotatable Bonds | 2 | RDKit |
| Aromatic Ring Count | 1 | RDKit |
| Topological Polar Surface Area | 51.24 Ų | RDKit |
| 50.78 Ų | chempirical lib | |
| LogP | 2.5315000000000007 | RDKit |
| 2.5315 | RDKit | |
| Molar Refractivity | 113.76100000000001 cm³/mol | RDKit |
| Ring Count | 7 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.6087 | RDKit |
| 0.61 | chempirical lib | |
| Exact Mass | 430.165935024 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
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8
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3
2
1
0 ppm
| Shift (ppm) | Multiplicity | Integration | Assignment |
|---|
200 ppm
180
160
140
120
100
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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.
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MW = 430.93 g/mol. Edit any field — others recompute live.
