1,8-bis[1-(diethylamino)ethylamino]anthracene-9,10-dione

C26H36N4O2 — CID 140512517

IUPAC1,8-bis[1-(diethylamino)ethylamino]anthracene-9,10-dione
SMILESCCN(CC)C(C)Nc1cccc2c1C(=O)c1c(NC(C)N(CC)CC)cccc1C2=O
InChIInChI=1S/C26H36N4O2/c1-7-29(8-2)17(5)27-21-15-11-13-19-23(21)26(32)24-20(25(19)31)14-12-16-22(24)28-18(6)30(9-3)10-4/h11-18,27-28H,7-10H2,1-6H3
InChIKeyCBODWEVGJMKIGO-UHFFFAOYSA-N
MW436.60 g/mol
LogP4.66
Rot. Bonds10

About 1,8-bis[1-(diethylamino)ethylamino]anthracene-9,10-dione

1,8-bis[1-(diethylamino)ethylamino]anthracene-9,10-dione (PubChem CID 140512517) has the molecular formula C26H36N4O2 and a molecular weight of 436.60 g/mol. Its IUPAC name is 1,8-bis[1-(diethylamino)ethylamino]anthracene-9,10-dione.

Molecular Properties

Compound Name1,8-bis[1-(diethylamino)ethylamino]anthracene-9,10-dione
PubChem CID140512517
Molecular FormulaC26H36N4O2
Molecular Weight436.60 g/mol
Exact Mass436.28
IUPAC Name1,8-bis[1-(diethylamino)ethylamino]anthracene-9,10-dione
SMILESCCN(CC)C(C)Nc1cccc2c1C(=O)c1c(NC(C)N(CC)CC)cccc1C2=O
InChIInChI=1S/C26H36N4O2/c1-7-29(8-2)17(5)27-21-15-11-13-19-23(21)26(32)24-20(25(19)31)14-12-16-22(24)28-18(6)30(9-3)10-4/h11-18,27-28H,7-10H2,1-6H3
InChIKeyCBODWEVGJMKIGO-UHFFFAOYSA-N
XLogP4.66
TPSA64.68 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500436.60
LogP ≤ 54.66
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quinone_A(370)', 'substructure': 'N/A'}, {'alert_name': 'anthranil_one_A(38)', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1,8-bis[1-(diethylamino)ethylamino]anthracene-9,10-dione?
The IUPAC name of 1,8-bis[1-(diethylamino)ethylamino]anthracene-9,10-dione (CID 140512517) is 1,8-bis[1-(diethylamino)ethylamino]anthracene-9,10-dione.
What is the SMILES notation for 1,8-bis[1-(diethylamino)ethylamino]anthracene-9,10-dione?
The canonical SMILES for 1,8-bis[1-(diethylamino)ethylamino]anthracene-9,10-dione is CCN(CC)C(C)Nc1cccc2c1C(=O)c1c(NC(C)N(CC)CC)cccc1C2=O.
What is the InChIKey of 1,8-bis[1-(diethylamino)ethylamino]anthracene-9,10-dione?
The InChIKey is CBODWEVGJMKIGO-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H36N4O2/c1-7-29(8-2)17(5)27-21-15-11-13-19-23(21)26(32)24-20(25(19)31)14-12-16-22(24)28-18(6)30(9-3)10-4/h11-18,27-28H,7-10H2,1-6H3.
What are the key properties of 1,8-bis[1-(diethylamino)ethylamino]anthracene-9,10-dione?
1,8-bis[1-(diethylamino)ethylamino]anthracene-9,10-dione has a molecular weight of 436.60 g/mol, XLogP of 4.66, 10 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1,8-bis[1-(diethylamino)ethylamino]anthracene-9,10-dione is sourced from PubChem (CID 140512517), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).