5,8-bis[2-(2-hydroxyethoxy)ethylamino]anthracene-1,4,9,10-tetrol

C22H28N2O8 — CID 91623334

IUPAC5,8-bis[2-(2-hydroxyethoxy)ethylamino]anthracene-1,4,9,10-tetrol
SMILESOCCOCCNc1ccc(NCCOCCO)c2c(O)c3c(O)ccc(O)c3c(O)c12
InChIInChI=1S/C22H28N2O8/c25-7-11-31-9-5-23-13-1-2-14(24-6-10-32-12-8-26)18-17(13)21(29)19-15(27)3-4-16(28)20(19)22(18)30/h1-4,23-30H,5-12H2
InChIKeyYAJHKKAGKXEULH-UHFFFAOYSA-N
MW448.47 g/mol
LogP1.66
Rot. Bonds12

About 5,8-bis[2-(2-hydroxyethoxy)ethylamino]anthracene-1,4,9,10-tetrol

5,8-bis[2-(2-hydroxyethoxy)ethylamino]anthracene-1,4,9,10-tetrol (PubChem CID 91623334) has the molecular formula C22H28N2O8 and a molecular weight of 448.47 g/mol. Its IUPAC name is 5,8-bis[2-(2-hydroxyethoxy)ethylamino]anthracene-1,4,9,10-tetrol.

Molecular Properties

Compound Name5,8-bis[2-(2-hydroxyethoxy)ethylamino]anthracene-1,4,9,10-tetrol
PubChem CID91623334
Molecular FormulaC22H28N2O8
Molecular Weight448.47 g/mol
Exact Mass448.18
IUPAC Name5,8-bis[2-(2-hydroxyethoxy)ethylamino]anthracene-1,4,9,10-tetrol
SMILESOCCOCCNc1ccc(NCCOCCO)c2c(O)c3c(O)ccc(O)c3c(O)c12
InChIInChI=1S/C22H28N2O8/c25-7-11-31-9-5-23-13-1-2-14(24-6-10-32-12-8-26)18-17(13)21(29)19-15(27)3-4-16(28)20(19)22(18)30/h1-4,23-30H,5-12H2
InChIKeyYAJHKKAGKXEULH-UHFFFAOYSA-N
XLogP1.66
TPSA163.90 Ų
H-Bond Donors8
H-Bond Acceptors10
Rotatable Bonds12
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500448.47
LogP ≤ 51.66
H-Bond Donors ≤ 58
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'hydroquinone', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 5,8-bis[2-(2-hydroxyethoxy)ethylamino]anthracene-1,4,9,10-tetrol?
The IUPAC name of 5,8-bis[2-(2-hydroxyethoxy)ethylamino]anthracene-1,4,9,10-tetrol (CID 91623334) is 5,8-bis[2-(2-hydroxyethoxy)ethylamino]anthracene-1,4,9,10-tetrol.
What is the SMILES notation for 5,8-bis[2-(2-hydroxyethoxy)ethylamino]anthracene-1,4,9,10-tetrol?
The canonical SMILES for 5,8-bis[2-(2-hydroxyethoxy)ethylamino]anthracene-1,4,9,10-tetrol is OCCOCCNc1ccc(NCCOCCO)c2c(O)c3c(O)ccc(O)c3c(O)c12.
What is the InChIKey of 5,8-bis[2-(2-hydroxyethoxy)ethylamino]anthracene-1,4,9,10-tetrol?
The InChIKey is YAJHKKAGKXEULH-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H28N2O8/c25-7-11-31-9-5-23-13-1-2-14(24-6-10-32-12-8-26)18-17(13)21(29)19-15(27)3-4-16(28)20(19)22(18)30/h1-4,23-30H,5-12H2.
What are the key properties of 5,8-bis[2-(2-hydroxyethoxy)ethylamino]anthracene-1,4,9,10-tetrol?
5,8-bis[2-(2-hydroxyethoxy)ethylamino]anthracene-1,4,9,10-tetrol has a molecular weight of 448.47 g/mol, XLogP of 1.66, 12 rotatable bonds, 8 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 5,8-bis[2-(2-hydroxyethoxy)ethylamino]anthracene-1,4,9,10-tetrol is sourced from PubChem (CID 91623334), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).