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Molecule
Senecionine N-Oxide
CAS: 13268-67-2 · C18H25NO6
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 13268-67-2
- Molecular Formula
- C18H25NO6
- Molecular Mass
- 351.40 g/mol
Identifiers
CAS Registry Number
13268-67-2
SMILES
C/C=C1/C[C@@H](C)[C@@](C)(O)C(=O)OCC2=CC[N+]3([O-])CC[C@@H](OC1=O)[C@@H]23
InChI Key
PLGBHVNNYDZWGZ-GPUZEBNTSA-N
InChI
InChI=1S/C18H25NO6/c1-4-12-9-11(2)18(3,22)17(21)24-10-13-5-7-19(23)8-6-14(15(13)19)25-16(12)20/h4-5,11,14-15,22H,6-10H2,1-3H3/b12-4-/t11-,14-,15-,18-,19?/m1/s1
Names and Synonyms
- Senecionine N-Oxide Synonym
- [1,6]Dioxacyclododecino[2,3,4-gh]pyrrolizine-2,7-dione, 3-ethylidene-3,4,5,6,9,11,13,14,14a,14b-decahydro-6-hydroxy-5,6-dimethyl-, 12-oxide, (3Z,5R,6R,14aR,14bR)- Synonym
- Senecionan-11,16-dione, 12-hydroxy-, 4-oxide Synonym
- Senecionine N-oxide Synonym
- [1,6]Dioxacyclododecino[2,3,4-gh]pyrrolizine-2,7-dione, 3-ethylidene-3,4,5,6,9,11,13,14,14a,14b-decahydro-6-hydroxy-5,6-dimethyl-, 12-oxide, (3Z,5R,6R,14aR,14bR)-[partial]- Synonym
- Senecionine oxide Synonym
- NSC 106677 Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 351.40 g/mol | CAS Common Chemistry |
| 351.3990000000001 g/mol | RDKit | |
| 351.399 g/mol | RDKit | |
| Canonical SMILES | O=C1OC2CCN3(=O)CC=C(COC(=O)C(O)(C)C(C)CC1=CC)C23 | CAS Common Chemistry |
| InChI | InChI=1S/C18H25NO6/c1-4-12-9-11(2)18(3,22)17(21)24-10-13-5-7-19(23)8-6-14(15(13)19)25-16(12)20/h4-5,11,14-15,22H,6-10H2,1-3H3/b12-4-/t11-,14-,15-,18-,19?/m1/s1 | CAS Common Chemistry |
| InChI Key | InChIKey=PLGBHVNNYDZWGZ-GPUZEBNTSA-N | CAS Common Chemistry |
| Name | Senecionine N-oxide | CAS Common Chemistry |
| Heavy Atom Count | 25 | RDKit |
| Hydrogen Bond Acceptors | 6 | RDKit |
| Hydrogen Bond Donors | 1 | RDKit |
| Rotatable Bonds | 0 | RDKit |
| Aromatic Ring Count | 0 | RDKit |
| Topological Polar Surface Area | 95.89000000000001 Ų | RDKit |
| 95.89 Ų | RDKit | |
| 94.06 Ų | chempirical lib | |
| LogP | 1.2053999999999998 | RDKit |
| 1.2054 | RDKit | |
| Molar Refractivity | 88.85020000000003 cm³/mol | RDKit |
| Ring Count | 3 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.6667 | RDKit |
| 0.67 | chempirical lib | |
| Exact Mass | 351.16818751999995 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
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| Shift (ppm) | Multiplicity | Integration | Assignment |
|---|
200 ppm
180
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| 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 = 351.40 g/mol. Edit any field — others recompute live.
