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Molecule
Nifekalant Hydrochloride
CAS: 130656-51-8 · C19H28ClN5O5
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 130656-51-8
- Molecular Formula
- C19H28ClN5O5
- Molecular Mass
- 441.92 g/mol
Identifiers
CAS Registry Number
130656-51-8
SMILES
Cl.Cn1c(NCCN(CCO)CCCc2ccc([N+](=O)[O-])cc2)cc(=O)n(C)c1=O
InChI Key
YPVGGQKNWAKOPX-UHFFFAOYSA-N
InChI
InChI=1S/C19H27N5O5.ClH/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;1H
Names and Synonyms
- Nifekalant Hydrochloride Common Name
- 2,4(1H,3H)-Pyrimidinedione, 6-[[2-[(2-hydroxyethyl)[3-(4-nitrophenyl)propyl]amino]ethyl]amino]-1,3-dimethyl-, hydrochloride (1:1) Synonym
- 2,4(1H,3H)-Pyrimidinedione, 6-[[2-[(2-hydroxyethyl)[3-(4-nitrophenyl)propyl]amino]ethyl]amino]-1,3-dimethyl-, monohydrochloride Synonym
- MS 551 Synonym
- Shinbit Synonym
- Nifekalant hydrochloride Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 441.92 g/mol | CAS Common Chemistry |
| 441.91600000000017 g/mol | RDKit | |
| 441.916 g/mol | RDKit | |
| 441.913 g/mol | chempirical lib | |
| Canonical SMILES | Cl.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.ClH/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;1H | CAS Common Chemistry |
| InChI Key | InChIKey=YPVGGQKNWAKOPX-UHFFFAOYSA-N | CAS Common Chemistry |
| Name | Nifekalant hydrochloride | CAS Common Chemistry |
| Heavy Atom Count | 30 | 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 | 0.7529999999999999 | RDKit |
| 0.753 | RDKit | |
| Molar Refractivity | 117.60490000000006 cm³/mol | RDKit |
| Ring Count | 2 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.4737 | RDKit |
| 0.47 | chempirical lib | |
| Exact Mass | 441.17789667599993 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
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1
0 ppm
| Shift (ppm) | Multiplicity | Integration | Assignment |
|---|
200 ppm
180
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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 = 441.92 g/mol. Edit any field — others recompute live.
