1,4-bis[2-[2-hydroxyethyl(methyl)amino]ethylamino]anthracene-9,10-dione

C24H32N4O4 — CID 11154907

IUPAC1,4-bis[2-[2-hydroxyethyl(methyl)amino]ethylamino]anthracene-9,10-dione
SMILESCN(CCO)CCNc1ccc(NCCN(C)CCO)c2c1C(=O)c1ccccc1C2=O
InChIInChI=1S/C24H32N4O4/c1-27(13-15-29)11-9-25-19-7-8-20(26-10-12-28(2)14-16-30)22-21(19)23(31)17-5-3-4-6-18(17)24(22)32/h3-8,25-26,29-30H,9-16H2,1-2H3
InChIKeyBIXABEKDSLDELA-UHFFFAOYSA-N
MW440.54 g/mol
LogP1.13
Rot. Bonds12

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

1,4-bis[2-[2-hydroxyethyl(methyl)amino]ethylamino]anthracene-9,10-dione (PubChem CID 11154907) has the molecular formula C24H32N4O4 and a molecular weight of 440.54 g/mol. Its IUPAC name is 1,4-bis[2-[2-hydroxyethyl(methyl)amino]ethylamino]anthracene-9,10-dione.

Molecular Properties

Compound Name1,4-bis[2-[2-hydroxyethyl(methyl)amino]ethylamino]anthracene-9,10-dione
PubChem CID11154907
Molecular FormulaC24H32N4O4
Molecular Weight440.54 g/mol
Exact Mass440.24
IUPAC Name1,4-bis[2-[2-hydroxyethyl(methyl)amino]ethylamino]anthracene-9,10-dione
SMILESCN(CCO)CCNc1ccc(NCCN(C)CCO)c2c1C(=O)c1ccccc1C2=O
InChIInChI=1S/C24H32N4O4/c1-27(13-15-29)11-9-25-19-7-8-20(26-10-12-28(2)14-16-30)22-21(19)23(31)17-5-3-4-6-18(17)24(22)32/h3-8,25-26,29-30H,9-16H2,1-2H3
InChIKeyBIXABEKDSLDELA-UHFFFAOYSA-N
XLogP1.13
TPSA105.14 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds12
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500440.54
LogP ≤ 51.13
H-Bond Donors ≤ 54
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'}

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Frequently Asked Questions

What is the IUPAC name of 1,4-bis[2-[2-hydroxyethyl(methyl)amino]ethylamino]anthracene-9,10-dione?
The IUPAC name of 1,4-bis[2-[2-hydroxyethyl(methyl)amino]ethylamino]anthracene-9,10-dione (CID 11154907) is 1,4-bis[2-[2-hydroxyethyl(methyl)amino]ethylamino]anthracene-9,10-dione.
What is the SMILES notation for 1,4-bis[2-[2-hydroxyethyl(methyl)amino]ethylamino]anthracene-9,10-dione?
The canonical SMILES for 1,4-bis[2-[2-hydroxyethyl(methyl)amino]ethylamino]anthracene-9,10-dione is CN(CCO)CCNc1ccc(NCCN(C)CCO)c2c1C(=O)c1ccccc1C2=O.
What is the InChIKey of 1,4-bis[2-[2-hydroxyethyl(methyl)amino]ethylamino]anthracene-9,10-dione?
The InChIKey is BIXABEKDSLDELA-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H32N4O4/c1-27(13-15-29)11-9-25-19-7-8-20(26-10-12-28(2)14-16-30)22-21(19)23(31)17-5-3-4-6-18(17)24(22)32/h3-8,25-26,29-30H,9-16H2,1-2H3.
What are the key properties of 1,4-bis[2-[2-hydroxyethyl(methyl)amino]ethylamino]anthracene-9,10-dione?
1,4-bis[2-[2-hydroxyethyl(methyl)amino]ethylamino]anthracene-9,10-dione has a molecular weight of 440.54 g/mol, XLogP of 1.13, 12 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1,4-bis[2-[2-hydroxyethyl(methyl)amino]ethylamino]anthracene-9,10-dione is sourced from PubChem (CID 11154907), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).