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Molecule
Piperlonguminine
CAS: 5950-12-9 · C16H19NO3
2D Structure
3D Structure
Loading 3D structure...
Basic Information
- CAS Registry Number
- 5950-12-9
- Molecular Formula
- C16H19NO3
- Molecular Mass
- 273.33 g/mol
Identifiers
CAS Registry Number
5950-12-9
SMILES
CC(C)CN=C(O)/C=C/C=C/c1ccc2c(c1)OCO2
InChI Key
WHAAPCGHVWVUEX-GGWOSOGESA-N
InChI
InChI=1S/C16H19NO3/c1-12(2)10-17-16(18)6-4-3-5-13-7-8-14-15(9-13)20-11-19-14/h3-9,12H,10-11H2,1-2H3,(H,17,18)/b5-3+,6-4+
Names and Synonyms
- Piperlonguminine Synonym
- 2,4-Pentadienamide, 5-(1,3-benzodioxol-5-yl)-N-(2-methylpropyl)-, (2E,4E)- Synonym
- Piperamide, N-isobutyl- Synonym
- Piperlonguminine Synonym
- 2,4-Pentadienamide, 5-(1,3-benzodioxol-5-yl)-N-(2-methylpropyl)-, (E,E)- Synonym
- (2E,4E)-5-(1,3-Benzodioxol-5-yl)-N-(2-methylpropyl)-2,4-pentadienamide Synonym
- Piperlonguminin Synonym
- N-Isobutylpiperamide Synonym
- NSC 125178 Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 273.33 g/mol | CAS Common Chemistry |
| 273.332 g/mol | RDKit | |
| Wikipedia Url | https://en.wikipedia.org/wiki/Piperlonguminine | CAS Common Chemistry |
| Canonical SMILES | O=C(C=CC=CC1=CC=C2OCOC2=C1)NCC(C)C | CAS Common Chemistry |
| InChI | InChI=1S/C16H19NO3/c1-12(2)10-17-16(18)6-4-3-5-13-7-8-14-15(9-13)20-11-19-14/h3-9,12H,10-11H2,1-2H3,(H,17,18)/b5-3+,6-4+ | CAS Common Chemistry |
| InChI Key | InChIKey=WHAAPCGHVWVUEX-GGWOSOGESA-N | CAS Common Chemistry |
| Melting Point | 165-166 °C | CAS Common Chemistry |
| Name | Piperlonguminine | CAS Common Chemistry |
| Heavy Atom Count | 20 | RDKit |
| Hydrogen Bond Acceptors | 3 | RDKit |
| Hydrogen Bond Donors | 1 | RDKit |
| Rotatable Bonds | 5 | RDKit |
| Aromatic Ring Count | 1 | RDKit |
| Topological Polar Surface Area | 51.05000000000001 Ų | RDKit |
| 51.05 Ų | RDKit | |
| LogP | 3.5972000000000017 | RDKit |
| 3.5972 | RDKit | |
| Molar Refractivity | 80.50780000000005 cm³/mol | RDKit |
| Ring Count | 2 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.3125 | RDKit |
| 0.31 | chempirical lib | |
| Exact Mass | 273.136493468 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 |
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200 ppm
180
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20
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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.
External Resources
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MW = 273.33 g/mol. Edit any field — others recompute live.
