1,4-dihydroxy-5,8-bis(2-hydroxyethylamino)anthracene-9,10-dione

C18H18N2O6 — CID 18514

IUPAC1,4-dihydroxy-5,8-bis(2-hydroxyethylamino)anthracene-9,10-dione
SMILESO=C1c2c(O)ccc(O)c2C(=O)c2c(NCCO)ccc(NCCO)c21
InChIInChI=1S/C18H18N2O6/c21-7-5-19-9-1-2-10(20-6-8-22)14-13(9)17(25)15-11(23)3-4-12(24)16(15)18(14)26/h1-4,19-24H,5-8H2
InChIKeyWHPNHQRWWMLKPJ-UHFFFAOYSA-N
MW358.35 g/mol
LogP0.68
Rot. Bonds6

About 1,4-dihydroxy-5,8-bis(2-hydroxyethylamino)anthracene-9,10-dione

1,4-dihydroxy-5,8-bis(2-hydroxyethylamino)anthracene-9,10-dione (PubChem CID 18514) has the molecular formula C18H18N2O6 and a molecular weight of 358.35 g/mol. Its IUPAC name is 1,4-dihydroxy-5,8-bis(2-hydroxyethylamino)anthracene-9,10-dione.

Molecular Properties

Compound Name1,4-dihydroxy-5,8-bis(2-hydroxyethylamino)anthracene-9,10-dione
PubChem CID18514
Molecular FormulaC18H18N2O6
Molecular Weight358.35 g/mol
Exact Mass358.12
IUPAC Name1,4-dihydroxy-5,8-bis(2-hydroxyethylamino)anthracene-9,10-dione
SMILESO=C1c2c(O)ccc(O)c2C(=O)c2c(NCCO)ccc(NCCO)c21
InChIInChI=1S/C18H18N2O6/c21-7-5-19-9-1-2-10(20-6-8-22)14-13(9)17(25)15-11(23)3-4-12(24)16(15)18(14)26/h1-4,19-24H,5-8H2
InChIKeyWHPNHQRWWMLKPJ-UHFFFAOYSA-N
XLogP0.68
TPSA139.12 Ų
H-Bond Donors6
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500358.35
LogP ≤ 50.68
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quinone_A(370)', 'substructure': 'N/A'}, {'alert_name': 'anthranil_one_A(38)', '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-5,8-bis(2-hydroxyethylamino)anthracene-9,10-dione?
The IUPAC name of 1,4-dihydroxy-5,8-bis(2-hydroxyethylamino)anthracene-9,10-dione (CID 18514) is 1,4-dihydroxy-5,8-bis(2-hydroxyethylamino)anthracene-9,10-dione.
What is the SMILES notation for 1,4-dihydroxy-5,8-bis(2-hydroxyethylamino)anthracene-9,10-dione?
The canonical SMILES for 1,4-dihydroxy-5,8-bis(2-hydroxyethylamino)anthracene-9,10-dione is O=C1c2c(O)ccc(O)c2C(=O)c2c(NCCO)ccc(NCCO)c21.
What is the InChIKey of 1,4-dihydroxy-5,8-bis(2-hydroxyethylamino)anthracene-9,10-dione?
The InChIKey is WHPNHQRWWMLKPJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H18N2O6/c21-7-5-19-9-1-2-10(20-6-8-22)14-13(9)17(25)15-11(23)3-4-12(24)16(15)18(14)26/h1-4,19-24H,5-8H2.
What are the key properties of 1,4-dihydroxy-5,8-bis(2-hydroxyethylamino)anthracene-9,10-dione?
1,4-dihydroxy-5,8-bis(2-hydroxyethylamino)anthracene-9,10-dione has a molecular weight of 358.35 g/mol, XLogP of 0.68, 6 rotatable bonds, 6 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1,4-dihydroxy-5,8-bis(2-hydroxyethylamino)anthracene-9,10-dione is sourced from PubChem (CID 18514), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).