1,4-dihydroxy-5-[2-(2-hydroxyethylamino)ethylamino]-8-[3-(2-hydroxyethylamino)propylamino]anthracene-9,10-dione

C23H30N4O6 — CID 143270488

About 1,4-dihydroxy-5-[2-(2-hydroxyethylamino)ethylamino]-8-[3-(2-hydroxyethylamino)propylamino]anthracene-9,10-dione

1,4-dihydroxy-5-[2-(2-hydroxyethylamino)ethylamino]-8-[3-(2-hydroxyethylamino)propylamino]anthracene-9,10-dione (PubChem CID 143270488) has the molecular formula C23H30N4O6 and a molecular weight of 458.52 g/mol. Its IUPAC name is 1,4-dihydroxy-5-[2-(2-hydroxyethylamino)ethylamino]-8-[3-(2-hydroxyethylamino)propylamino]anthracene-9,10-dione.

Molecular Properties

• Compound Name: 1,4-dihydroxy-5-[2-(2-hydroxyethylamino)ethylamino]-8-[3-(2-hydroxyethylamino)propylamino]anthracene-9,10-dione
• PubChem CID: 143270488
• Molecular Formula: C23H30N4O6
• Molecular Weight: 458.52 g/mol
• Exact Mass: 458.22
• IUPAC Name: 1,4-dihydroxy-5-[2-(2-hydroxyethylamino)ethylamino]-8-[3-(2-hydroxyethylamino)propylamino]anthracene-9,10-dione
• SMILES: O=C1c2c(O)ccc(O)c2C(=O)c2c(NCCNCCO)ccc(NCCCNCCO)c21
• InChI: InChI=1S/C23H30N4O6/c28-12-10-24-6-1-7-26-14-2-3-15(27-9-8-25-11-13-29)19-18(14)22(32)20-16(30)4-5-17(31)21(20)23(19)33/h2-5,24-31H,1,6-13H2
• InChIKey: UVVNLPYSZDSAIX-UHFFFAOYSA-N
• XLogP: 0.25
• TPSA: 163.18 Ų
• H-Bond Donors: 8
• H-Bond Acceptors: 10
• Rotatable Bonds: 13
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	458.52
LogP ≤ 5	0.25
H-Bond Donors ≤ 5	8
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'quinone_A(370)', 'substructure': 'N/A'}, {'alert_name': 'anthranil_one_A(38)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'hydroquinone', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 1,4-dihydroxy-5-[2-(2-hydroxyethylamino)ethylamino]-8-[3-(2-hydroxyethylamino)propylamino]anthracene-9,10-dione?

The IUPAC name of 1,4-dihydroxy-5-[2-(2-hydroxyethylamino)ethylamino]-8-[3-(2-hydroxyethylamino)propylamino]anthracene-9,10-dione (CID 143270488) is 1,4-dihydroxy-5-[2-(2-hydroxyethylamino)ethylamino]-8-[3-(2-hydroxyethylamino)propylamino]anthracene-9,10-dione.

What is the SMILES notation for 1,4-dihydroxy-5-[2-(2-hydroxyethylamino)ethylamino]-8-[3-(2-hydroxyethylamino)propylamino]anthracene-9,10-dione?

The canonical SMILES for 1,4-dihydroxy-5-[2-(2-hydroxyethylamino)ethylamino]-8-[3-(2-hydroxyethylamino)propylamino]anthracene-9,10-dione is O=C1c2c(O)ccc(O)c2C(=O)c2c(NCCNCCO)ccc(NCCCNCCO)c21.

What is the InChIKey of 1,4-dihydroxy-5-[2-(2-hydroxyethylamino)ethylamino]-8-[3-(2-hydroxyethylamino)propylamino]anthracene-9,10-dione?

The InChIKey is UVVNLPYSZDSAIX-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H30N4O6/c28-12-10-24-6-1-7-26-14-2-3-15(27-9-8-25-11-13-29)19-18(14)22(32)20-16(30)4-5-17(31)21(20)23(19)33/h2-5,24-31H,1,6-13H2.

What are the key properties of 1,4-dihydroxy-5-[2-(2-hydroxyethylamino)ethylamino]-8-[3-(2-hydroxyethylamino)propylamino]anthracene-9,10-dione?

1,4-dihydroxy-5-[2-(2-hydroxyethylamino)ethylamino]-8-[3-(2-hydroxyethylamino)propylamino]anthracene-9,10-dione has a molecular weight of 458.52 g/mol, XLogP of 0.25, 13 rotatable bonds, 8 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 1,4-dihydroxy-5-[2-(2-hydroxyethylamino)ethylamino]-8-[3-(2-hydroxyethylamino)propylamino]anthracene-9,10-dione is sourced from PubChem (CID 143270488), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).