1,4-dihydroxy-5,8-bis[2-(2-hydroxyethylamino)ethylamino]anthracene-9,10-dione | SBID = 2338 | Compound |
Structure
Molecular Properties
| Interactions: | 5 | ||
| PubChem TPSA/Å2: | 163.0 | ||
| Ertl TPSA/Å2: | 163.18 | ||
| Hydrophilicity (PubChem XLogP): | 1.0 | ||
| Hydrophilicity (Cheng XLogP3): | 1.0 | ||
| Charge: | 0.0 | ||
| Number of H-Bond Donors: | 8.0 | ||
| Number of H-Bond Acceptors: | 10.0 | ||
| Number of Stereogenic Bonds (E/Z): | 0.0 | ||
| Number of Stereogenic Atoms (R/S): | 0.0 | ||
| 3D Volume/Å3: | 333.4 | ||
| Sum Formula: | C22H28N4O6 | ||
| M / g/mol: | 444.5 | ||
| Complexity: | 571.0 | ||
| Number of Conformers: | 10.0 |
Identifiers
- Tags:
- Name: 1,4-dihydroxy-5,8-bis[2-(2-hydroxyethylamino)ethylamino]anthracene-9,10-dione
- Preferred Abbreviation: Mitoxantrone
- IUPAC Name: 1,4-dihydroxy-5,8-bis[2-(2-hydroxyethylamino)ethylamino]anthracene-9,10-dione
- CAS:
- CID: 4212
- InChiKey: KKZJGLLVHKMTCM-UHFFFAOYSA-N
- InChi: InChI=1S/C22H28N4O6/c27-11-9-23-5-7-25-13-1-2-14(26-8-6-24-10-12-28)18-17(13)21(31)19-15(29)3-4-16(30)20(19)22(18)32/h1-4,23-30H,5-12H2
- CanoSmiles: C1=CC(=C2C(=C1NCCNCCO)C(=O)C3=C(C=CC(=C3C2=O)O)O)NCCNCCO
- IsoSmiles: C1=CC(=C2C(=C1NCCNCCO)C(=O)C3=C(C=CC(=C3C2=O)O)O)NCCNCCO
