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Molecule
Pixantrone
CAS: 144510-96-3 · C17H19N5O2
2D Structure
3D Structure
Loading 3D structure...
Basic Information
- CAS Registry Number
- 144510-96-3
- Molecular Formula
- C17H19N5O2
- Molecular Mass
- 325.37 g/mol
Identifiers
CAS Registry Number
144510-96-3
SMILES
NCCNc1ccc(NCCN)c2c1C(=O)c1ccncc1C2=O
InChI Key
PEZPMAYDXJQYRV-UHFFFAOYSA-N
InChI
InChI=1S/C17H19N5O2/c18-4-7-21-12-1-2-13(22-8-5-19)15-14(12)16(23)10-3-6-20-9-11(10)17(15)24/h1-3,6,9,21-22H,4-5,7-8,18-19H2
Names and Synonyms
- Pixantrone Synonym
- Benz[g]isoquinoline-5,10-dione, 6,9-bis[(2-aminoethyl)amino]- Synonym
- 6,9-Bis[(2-aminoethyl)amino]benz[g]isoquinoline-5,10-dione Synonym
- Pixantrone Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 325.37 g/mol | CAS Common Chemistry |
| 325.372 g/mol | RDKit | |
| Wikipedia Url | https://en.wikipedia.org/wiki/Pixantrone | CAS Common Chemistry |
| Canonical SMILES | O=C1C=2C=NC=CC2C(=O)C=3C(=CC=C(NCCN)C13)NCCN | CAS Common Chemistry |
| InChI | InChI=1S/C17H19N5O2/c18-4-7-21-12-1-2-13(22-8-5-19)15-14(12)16(23)10-3-6-20-9-11(10)17(15)24/h1-3,6,9,21-22H,4-5,7-8,18-19H2 | CAS Common Chemistry |
| InChI Key | InChIKey=PEZPMAYDXJQYRV-UHFFFAOYSA-N | CAS Common Chemistry |
| Name | Pixantrone | CAS Common Chemistry |
| Heavy Atom Count | 24 | RDKit |
| Hydrogen Bond Acceptors | 7 | RDKit |
| Hydrogen Bond Donors | 4 | RDKit |
| Rotatable Bonds | 6 | RDKit |
| Aromatic Ring Count | 2 | RDKit |
| Topological Polar Surface Area | 123.13 Ų | RDKit |
| 122.6 Ų | chempirical lib | |
| LogP | 0.5982000000000002 | RDKit |
| 0.5982 | RDKit | |
| Molar Refractivity | 92.63220000000003 cm³/mol | RDKit |
| Ring Count | 3 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.2353 | RDKit |
| 0.24 | chempirical lib | |
| Exact Mass | 325.153874848 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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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 = 325.37 g/mol. Edit any field — others recompute live.
