1,4-bis[2-(2-hydroxyethylamino)ethylamino]anthracene-9,10-dione

C22H28N4O4 — CID 2134

IUPAC1,4-bis[2-(2-hydroxyethylamino)ethylamino]anthracene-9,10-dione
SMILESO=C1c2ccccc2C(=O)c2c(NCCNCCO)ccc(NCCNCCO)c21
InChIInChI=1S/C22H28N4O4/c27-13-11-23-7-9-25-17-5-6-18(26-10-8-24-12-14-28)20-19(17)21(29)15-3-1-2-4-16(15)22(20)30/h1-6,23-28H,7-14H2
InChIKeyFFGSXKJJVBXWCY-UHFFFAOYSA-N
MW412.49 g/mol
LogP0.45
Rot. Bonds12

About 1,4-bis[2-(2-hydroxyethylamino)ethylamino]anthracene-9,10-dione

1,4-bis[2-(2-hydroxyethylamino)ethylamino]anthracene-9,10-dione (PubChem CID 2134) has the molecular formula C22H28N4O4 and a molecular weight of 412.49 g/mol. Its IUPAC name is 1,4-bis[2-(2-hydroxyethylamino)ethylamino]anthracene-9,10-dione.

Molecular Properties

Compound Name1,4-bis[2-(2-hydroxyethylamino)ethylamino]anthracene-9,10-dione
PubChem CID2134
Molecular FormulaC22H28N4O4
Molecular Weight412.49 g/mol
Exact Mass412.21
IUPAC Name1,4-bis[2-(2-hydroxyethylamino)ethylamino]anthracene-9,10-dione
SMILESO=C1c2ccccc2C(=O)c2c(NCCNCCO)ccc(NCCNCCO)c21
InChIInChI=1S/C22H28N4O4/c27-13-11-23-7-9-25-17-5-6-18(26-10-8-24-12-14-28)20-19(17)21(29)15-3-1-2-4-16(15)22(20)30/h1-6,23-28H,7-14H2
InChIKeyFFGSXKJJVBXWCY-UHFFFAOYSA-N
XLogP0.45
TPSA122.72 Ų
H-Bond Donors6
H-Bond Acceptors8
Rotatable Bonds12
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500412.49
LogP ≤ 50.45
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': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

C.I. Disperse Blue 3
CID 17191
Solvent Red 111
CID 6706
1,4-Bis((1-methylethyl)amino)-9,10-anthracenedione
CID 61719
C.I. Solvent Blue 35
CID 3766139
1,4-Bis((2-hydroxyethyl)amino)anthraquinone
CID 20549
Disperse Violet 4
CID 14650
9,10-Anthracenedione, 1,4-bis(methylamino)-
CID 17189
Corinth flour
CID 66479
Solvent Blue 14
CID 75847
9,10-Anthracenedione, 1-amino-4-[(4-methylphenyl)amino]-
CID 122751
9,10-Anthracenedione, 1-(cyclohexylamino)-
CID 70669
9,10-Anthracenedione, 1-((2-hydroxyethyl)amino)-
CID 20528

Frequently Asked Questions

What is the IUPAC name of 1,4-bis[2-(2-hydroxyethylamino)ethylamino]anthracene-9,10-dione?
The IUPAC name of 1,4-bis[2-(2-hydroxyethylamino)ethylamino]anthracene-9,10-dione (CID 2134) is 1,4-bis[2-(2-hydroxyethylamino)ethylamino]anthracene-9,10-dione.
What is the SMILES notation for 1,4-bis[2-(2-hydroxyethylamino)ethylamino]anthracene-9,10-dione?
The canonical SMILES for 1,4-bis[2-(2-hydroxyethylamino)ethylamino]anthracene-9,10-dione is O=C1c2ccccc2C(=O)c2c(NCCNCCO)ccc(NCCNCCO)c21.
What is the InChIKey of 1,4-bis[2-(2-hydroxyethylamino)ethylamino]anthracene-9,10-dione?
The InChIKey is FFGSXKJJVBXWCY-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H28N4O4/c27-13-11-23-7-9-25-17-5-6-18(26-10-8-24-12-14-28)20-19(17)21(29)15-3-1-2-4-16(15)22(20)30/h1-6,23-28H,7-14H2.
What are the key properties of 1,4-bis[2-(2-hydroxyethylamino)ethylamino]anthracene-9,10-dione?
1,4-bis[2-(2-hydroxyethylamino)ethylamino]anthracene-9,10-dione has a molecular weight of 412.49 g/mol, XLogP of 0.45, 12 rotatable bonds, 6 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1,4-bis[2-(2-hydroxyethylamino)ethylamino]anthracene-9,10-dione is sourced from PubChem (CID 2134), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).