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Molecule
Nifekalant
CAS: 130636-43-0 · C19H27N5O5
2D Structure
3D Structure
Loading 3D structure...
Basic Information
- CAS Registry Number
- 130636-43-0
- Molecular Formula
- C19H27N5O5
- Molecular Mass
- 405.46 g/mol
Identifiers
CAS Registry Number
130636-43-0
SMILES
Cn1c(NCCN(CCO)CCCc2ccc([N+](=O)[O-])cc2)cc(=O)n(C)c1=O
InChI Key
OEBPANQZQGQPHF-UHFFFAOYSA-N
InChI
InChI=1S/C19H27N5O5/c1-21-17(14-18(26)22(2)19(21)27)20-9-11-23(12-13-25)10-3-4-15-5-7-16(8-6-15)24(28)29/h5-8,14,20,25H,3-4,9-13H2,1-2H3
Names and Synonyms
- Nifekalant Common Name
- 2,4(1H,3H)-Pyrimidinedione, 6-[[2-[(2-hydroxyethyl)[3-(4-nitrophenyl)propyl]amino]ethyl]amino]-1,3-dimethyl- Synonym
- 6-[[2-[(2-Hydroxyethyl)[3-(4-nitrophenyl)propyl]amino]ethyl]amino]-1,3-dimethyl-2,4(1H,3H)-pyrimidinedione Synonym
- Nifekalant Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 405.46 g/mol | CAS Common Chemistry |
| 405.45500000000015 g/mol | RDKit | |
| 405.455 g/mol | RDKit | |
| Canonical SMILES | O=C1C=C(NCCN(CCO)CCCC2=CC=C(C=C2)N(=O)=O)N(C(=O)N1C)C | CAS Common Chemistry |
| InChI | InChI=1S/C19H27N5O5/c1-21-17(14-18(26)22(2)19(21)27)20-9-11-23(12-13-25)10-3-4-15-5-7-16(8-6-15)24(28)29/h5-8,14,20,25H,3-4,9-13H2,1-2H3 | CAS Common Chemistry |
| InChI Key | InChIKey=OEBPANQZQGQPHF-UHFFFAOYSA-N | CAS Common Chemistry |
| Name | Nifekalant | CAS Common Chemistry |
| Heavy Atom Count | 29 | RDKit |
| Hydrogen Bond Acceptors | 9 | RDKit |
| 7 | RDKit | |
| Hydrogen Bond Donors | 2 | RDKit |
| Rotatable Bonds | 11 | RDKit |
| Aromatic Ring Count | 2 | RDKit |
| Topological Polar Surface Area | 122.64000000000001 Ų | RDKit |
| 122.64 Ų | RDKit | |
| 131.71 Ų | chempirical lib | |
| LogP | 0.33119999999999994 | RDKit |
| 0.3312 | RDKit | |
| Molar Refractivity | 110.35690000000007 cm³/mol | RDKit |
| Ring Count | 2 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.4737 | RDKit |
| 0.47 | chempirical lib | |
| Exact Mass | 405.20121896399996 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
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1
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| Shift (ppm) | Multiplicity | Integration | Assignment |
|---|
200 ppm
180
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40
20
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| 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 = 405.46 g/mol. Edit any field — others recompute live.
