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Molecule
Pyronaridine
CAS: 74847-35-1 · C29H32ClN5O2
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 74847-35-1
- Molecular Formula
- C29H32ClN5O2
- Molecular Mass
- 518.06 g/mol
Identifiers
CAS Registry Number
74847-35-1
SMILES
COc1ccc2[nH]c3cc(Cl)ccc3c(=Nc3cc(CN4CCCC4)c(O)c(CN4CCCC4)c3)c2n1
InChI Key
DJUFPMUQJKWIJB-UHFFFAOYSA-N
InChI
InChI=1S/C29H32ClN5O2/c1-37-26-9-8-24-28(33-26)27(23-7-6-21(30)16-25(23)32-24)31-22-14-19(17-34-10-2-3-11-34)29(36)20(15-22)18-35-12-4-5-13-35/h6-9,14-16,36H,2-5,10-13,17-18H2,1H3,(H,31,32)
Names and Synonyms
- Pyronaridine Common Name
- Phenol, 4-[(7-chloro-2-methoxybenzo[b]-1,5-naphthyridin-10-yl)amino]-2,6-bis(1-pyrrolidinylmethyl)- Synonym
- Benzo[b]-1,5-naphthyridine, phenol deriv. Synonym
- 4-[(7-Chloro-2-methoxybenzo[b]-1,5-naphthyridin-10-yl)amino]-2,6-bis(1-pyrrolidinylmethyl)phenol Synonym
- Pyronaridine Synonym
- Malaridine Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 518.06 g/mol | CAS Common Chemistry |
| 518.0610000000005 g/mol | RDKit | |
| 518.061 g/mol | RDKit | |
| 518.058 g/mol | chempirical lib | |
| Canonical SMILES | ClC=1C=CC=2C(=NC=3C=CC(=NC3C2NC=4C=C(C(O)=C(C4)CN5CCCC5)CN6CCCC6)OC)C1 | CAS Common Chemistry |
| InChI | InChI=1S/C29H32ClN5O2/c1-37-26-9-8-24-28(33-26)27(23-7-6-21(30)16-25(23)32-24)31-22-14-19(17-34-10-2-3-11-34)29(36)20(15-22)18-35-12-4-5-13-35/h6-9,14-16,36H,2-5,10-13,17-18H2,1H3,(H,31,32) | CAS Common Chemistry |
| InChI Key | InChIKey=DJUFPMUQJKWIJB-UHFFFAOYSA-N | CAS Common Chemistry |
| Name | Pyronaridine | CAS Common Chemistry |
| Heavy Atom Count | 37 | RDKit |
| Hydrogen Bond Acceptors | 6 | RDKit |
| Hydrogen Bond Donors | 2 | RDKit |
| Rotatable Bonds | 6 | RDKit |
| Aromatic Ring Count | 4 | RDKit |
| Topological Polar Surface Area | 76.97999999999999 Ų | RDKit |
| 76.98 Ų | RDKit | |
| 72.2 Ų | chempirical lib | |
| LogP | 5.507700000000006 | RDKit |
| 5.5077 | RDKit | |
| Molar Refractivity | 147.51349999999982 cm³/mol | RDKit |
| Ring Count | 6 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.3793 | RDKit |
| 0.38 | chempirical lib | |
| Exact Mass | 517.2244529440001 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
9
8
7
6
5
4
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 = 518.06 g/mol. Edit any field — others recompute live.
