1,4-bis(2-hydroxyethylamino)-4a,9a-dihydroanthracene-9,10-dione

C18H20N2O4 — CID 71594903

IUPAC1,4-bis(2-hydroxyethylamino)-4a,9a-dihydroanthracene-9,10-dione
SMILESO=C1c2ccccc2C(=O)C2C(NCCO)=CC=C(NCCO)C12
InChIInChI=1S/C18H20N2O4/c21-9-7-19-13-5-6-14(20-8-10-22)16-15(13)17(23)11-3-1-2-4-12(11)18(16)24/h1-6,15-16,19-22H,7-10H2
InChIKeyDXFBPVJQYZURIB-UHFFFAOYSA-N
MW328.37 g/mol
LogP0.24
Rot. Bonds6

About 1,4-bis(2-hydroxyethylamino)-4a,9a-dihydroanthracene-9,10-dione

1,4-bis(2-hydroxyethylamino)-4a,9a-dihydroanthracene-9,10-dione (PubChem CID 71594903) has the molecular formula C18H20N2O4 and a molecular weight of 328.37 g/mol. Its IUPAC name is 1,4-bis(2-hydroxyethylamino)-4a,9a-dihydroanthracene-9,10-dione.

Molecular Properties

Compound Name1,4-bis(2-hydroxyethylamino)-4a,9a-dihydroanthracene-9,10-dione
PubChem CID71594903
Molecular FormulaC18H20N2O4
Molecular Weight328.37 g/mol
Exact Mass328.14
IUPAC Name1,4-bis(2-hydroxyethylamino)-4a,9a-dihydroanthracene-9,10-dione
SMILESO=C1c2ccccc2C(=O)C2C(NCCO)=CC=C(NCCO)C12
InChIInChI=1S/C18H20N2O4/c21-9-7-19-13-5-6-14(20-8-10-22)16-15(13)17(23)11-3-1-2-4-12(11)18(16)24/h1-6,15-16,19-22H,7-10H2
InChIKeyDXFBPVJQYZURIB-UHFFFAOYSA-N
XLogP0.24
TPSA98.66 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500328.37
LogP ≤ 50.24
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'keto_keto_gamma(5)', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1,4-bis(2-hydroxyethylamino)-4a,9a-dihydroanthracene-9,10-dione?
The IUPAC name of 1,4-bis(2-hydroxyethylamino)-4a,9a-dihydroanthracene-9,10-dione (CID 71594903) is 1,4-bis(2-hydroxyethylamino)-4a,9a-dihydroanthracene-9,10-dione.
What is the SMILES notation for 1,4-bis(2-hydroxyethylamino)-4a,9a-dihydroanthracene-9,10-dione?
The canonical SMILES for 1,4-bis(2-hydroxyethylamino)-4a,9a-dihydroanthracene-9,10-dione is O=C1c2ccccc2C(=O)C2C(NCCO)=CC=C(NCCO)C12.
What is the InChIKey of 1,4-bis(2-hydroxyethylamino)-4a,9a-dihydroanthracene-9,10-dione?
The InChIKey is DXFBPVJQYZURIB-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H20N2O4/c21-9-7-19-13-5-6-14(20-8-10-22)16-15(13)17(23)11-3-1-2-4-12(11)18(16)24/h1-6,15-16,19-22H,7-10H2.
What are the key properties of 1,4-bis(2-hydroxyethylamino)-4a,9a-dihydroanthracene-9,10-dione?
1,4-bis(2-hydroxyethylamino)-4a,9a-dihydroanthracene-9,10-dione has a molecular weight of 328.37 g/mol, XLogP of 0.24, 6 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1,4-bis(2-hydroxyethylamino)-4a,9a-dihydroanthracene-9,10-dione is sourced from PubChem (CID 71594903), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).