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

C23H30N4O6 — CID 143270488

IUPAC1,4-dihydroxy-5-[2-(2-hydroxyethylamino)ethylamino]-8-[3-(2-hydroxyethylamino)propylamino]anthracene-9,10-dione
SMILESO=C1c2c(O)ccc(O)c2C(=O)c2c(NCCNCCO)ccc(NCCCNCCO)c21
InChIInChI=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
InChIKeyUVVNLPYSZDSAIX-UHFFFAOYSA-N
MW458.52 g/mol
LogP0.25
Rot. Bonds13

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 Name1,4-dihydroxy-5-[2-(2-hydroxyethylamino)ethylamino]-8-[3-(2-hydroxyethylamino)propylamino]anthracene-9,10-dione
PubChem CID143270488
Molecular FormulaC23H30N4O6
Molecular Weight458.52 g/mol
Exact Mass458.22
IUPAC Name1,4-dihydroxy-5-[2-(2-hydroxyethylamino)ethylamino]-8-[3-(2-hydroxyethylamino)propylamino]anthracene-9,10-dione
SMILESO=C1c2c(O)ccc(O)c2C(=O)c2c(NCCNCCO)ccc(NCCCNCCO)c21
InChIInChI=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
InChIKeyUVVNLPYSZDSAIX-UHFFFAOYSA-N
XLogP0.25
TPSA163.18 Ų
H-Bond Donors8
H-Bond Acceptors10
Rotatable Bonds13
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500458.52
LogP ≤ 50.25
H-Bond Donors ≤ 58
H-Bond Acceptors ≤ 1010

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'}

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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).