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Molecule
Brucine Sulfate
CAS: 4845-99-2 · C23H28N2O8S
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 4845-99-2
- Molecular Formula
- C23H28N2O8S
- Molecular Mass
- 492.55 g/mol
Identifiers
CAS Registry Number
4845-99-2
SMILES
COc1cc2c(cc1OC)[C@@]13CCN4CC5=CCO[C@H]6CC(=O)N2[C@H]1[C@H]6[C@H]5C[C@H]43.O=S(=O)(O)O
InChI Key
JBQBSCWFZJGIQL-SUJBTXFYSA-N
InChI
InChI=1S/C23H26N2O4.H2O4S/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;1-5(2,3)4/h3,8-9,13,18-19,21-22H,4-7,10-11H2,1-2H3;(H2,1,2,3,4)/t13-,18-,19-,21-,22-,23+;/m0./s1
Names and Synonyms
- Brucine Sulfate Synonym
- Strychnidin-10-one, 2,3-dimethoxy-, sulfate (2:1) Synonym
- Brucine, sulfate (2:1) Synonym
- 4,6-Methano-6H,14H-indolo[3,2,1-ij]oxepino[2,3,4-de]pyrrolo[2,3-h]quinoline, strychnidin-10-one deriv. Synonym
- Brucine sulfate Synonym
- NSC 463 Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 492.55 g/mol | CAS Common Chemistry |
| 492.5500000000002 g/mol | RDKit | |
| 492.543 g/mol | chempirical lib | |
| Canonical SMILES | O=C1N2C3=CC(OC)=C(OC)C=C3C45CCN6CC7=CCOC(C1)C(C7CC64)C25.O=S(=O)(O)O | CAS Common Chemistry |
| InChI | InChI=1S/C23H26N2O4.H2O4S/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;1-5(2,3)4/h3,8-9,13,18-19,21-22H,4-7,10-11H2,1-2H3;(H2,1,2,3,4)/t13-,18-,19-,21-,22-,23+;/m0./s1 | CAS Common Chemistry |
| InChI Key | InChIKey=JBQBSCWFZJGIQL-SUJBTXFYSA-N | CAS Common Chemistry |
| Name | Brucine sulfate | CAS Common Chemistry |
| Heavy Atom Count | 34 | RDKit |
| Hydrogen Bond Acceptors | 7 | RDKit |
| Hydrogen Bond Donors | 2 | RDKit |
| Rotatable Bonds | 2 | RDKit |
| Aromatic Ring Count | 1 | RDKit |
| Topological Polar Surface Area | 125.84 Ų | RDKit |
| LogP | 1.4569 | RDKit |
| Molar Refractivity | 120.69040000000004 cm³/mol | RDKit |
| Ring Count | 7 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.6087 | RDKit |
| 0.61 | chempirical lib | |
| Exact Mass | 492.1566368559999 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
9
8
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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.
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MW = 492.55 g/mol. Edit any field — others recompute live.
