1,5-dihydroxy-4,8-bis[2-(methylamino)ethylamino]anthracene-9,10-dione

C20H24N4O4 — CID 54278326

IUPAC1,5-dihydroxy-4,8-bis[2-(methylamino)ethylamino]anthracene-9,10-dione
SMILESCNCCNc1ccc(O)c2c1C(=O)c1c(O)ccc(NCCNC)c1C2=O
InChIInChI=1S/C20H24N4O4/c1-21-7-9-23-11-3-5-13(25)17-15(11)19(27)18-14(26)6-4-12(16(18)20(17)28)24-10-8-22-2/h3-6,21-26H,7-10H2,1-2H3
InChIKeyROZRZRSHNGDJJJ-UHFFFAOYSA-N
MW384.44 g/mol
LogP1.14
Rot. Bonds8

About 1,5-dihydroxy-4,8-bis[2-(methylamino)ethylamino]anthracene-9,10-dione

1,5-dihydroxy-4,8-bis[2-(methylamino)ethylamino]anthracene-9,10-dione (PubChem CID 54278326) has the molecular formula C20H24N4O4 and a molecular weight of 384.44 g/mol. Its IUPAC name is 1,5-dihydroxy-4,8-bis[2-(methylamino)ethylamino]anthracene-9,10-dione.

Molecular Properties

Compound Name1,5-dihydroxy-4,8-bis[2-(methylamino)ethylamino]anthracene-9,10-dione
PubChem CID54278326
Molecular FormulaC20H24N4O4
Molecular Weight384.44 g/mol
Exact Mass384.18
IUPAC Name1,5-dihydroxy-4,8-bis[2-(methylamino)ethylamino]anthracene-9,10-dione
SMILESCNCCNc1ccc(O)c2c1C(=O)c1c(O)ccc(NCCNC)c1C2=O
InChIInChI=1S/C20H24N4O4/c1-21-7-9-23-11-3-5-13(25)17-15(11)19(27)18-14(26)6-4-12(16(18)20(17)28)24-10-8-22-2/h3-6,21-26H,7-10H2,1-2H3
InChIKeyROZRZRSHNGDJJJ-UHFFFAOYSA-N
XLogP1.14
TPSA122.72 Ų
H-Bond Donors6
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500384.44
LogP ≤ 51.14
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'}, {'alert_name': 'hydroquinone', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1,5-dihydroxy-4,8-bis[2-(methylamino)ethylamino]anthracene-9,10-dione?
The IUPAC name of 1,5-dihydroxy-4,8-bis[2-(methylamino)ethylamino]anthracene-9,10-dione (CID 54278326) is 1,5-dihydroxy-4,8-bis[2-(methylamino)ethylamino]anthracene-9,10-dione.
What is the SMILES notation for 1,5-dihydroxy-4,8-bis[2-(methylamino)ethylamino]anthracene-9,10-dione?
The canonical SMILES for 1,5-dihydroxy-4,8-bis[2-(methylamino)ethylamino]anthracene-9,10-dione is CNCCNc1ccc(O)c2c1C(=O)c1c(O)ccc(NCCNC)c1C2=O.
What is the InChIKey of 1,5-dihydroxy-4,8-bis[2-(methylamino)ethylamino]anthracene-9,10-dione?
The InChIKey is ROZRZRSHNGDJJJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H24N4O4/c1-21-7-9-23-11-3-5-13(25)17-15(11)19(27)18-14(26)6-4-12(16(18)20(17)28)24-10-8-22-2/h3-6,21-26H,7-10H2,1-2H3.
What are the key properties of 1,5-dihydroxy-4,8-bis[2-(methylamino)ethylamino]anthracene-9,10-dione?
1,5-dihydroxy-4,8-bis[2-(methylamino)ethylamino]anthracene-9,10-dione has a molecular weight of 384.44 g/mol, XLogP of 1.14, 8 rotatable bonds, 6 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1,5-dihydroxy-4,8-bis[2-(methylamino)ethylamino]anthracene-9,10-dione is sourced from PubChem (CID 54278326), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).