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

C20H24N4O4 — CID 88725997

IUPAC1,4-dihydroxy-5,8-bis[1-(methylamino)ethylamino]anthracene-9,10-dione
SMILESCNC(C)Nc1ccc(NC(C)NC)c2c1C(=O)c1c(O)ccc(O)c1C2=O
InChIInChI=1S/C20H24N4O4/c1-9(21-3)23-11-5-6-12(24-10(2)22-4)16-15(11)19(27)17-13(25)7-8-14(26)18(17)20(16)28/h5-10,21-26H,1-4H3
InChIKeyMKTGXMKCUUNADQ-UHFFFAOYSA-N
MW384.44 g/mol
LogP1.83
Rot. Bonds6

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

1,4-dihydroxy-5,8-bis[1-(methylamino)ethylamino]anthracene-9,10-dione (PubChem CID 88725997) has the molecular formula C20H24N4O4 and a molecular weight of 384.44 g/mol. Its IUPAC name is 1,4-dihydroxy-5,8-bis[1-(methylamino)ethylamino]anthracene-9,10-dione.

Molecular Properties

Compound Name1,4-dihydroxy-5,8-bis[1-(methylamino)ethylamino]anthracene-9,10-dione
PubChem CID88725997
Molecular FormulaC20H24N4O4
Molecular Weight384.44 g/mol
Exact Mass384.18
IUPAC Name1,4-dihydroxy-5,8-bis[1-(methylamino)ethylamino]anthracene-9,10-dione
SMILESCNC(C)Nc1ccc(NC(C)NC)c2c1C(=O)c1c(O)ccc(O)c1C2=O
InChIInChI=1S/C20H24N4O4/c1-9(21-3)23-11-5-6-12(24-10(2)22-4)16-15(11)19(27)17-13(25)7-8-14(26)18(17)20(16)28/h5-10,21-26H,1-4H3
InChIKeyMKTGXMKCUUNADQ-UHFFFAOYSA-N
XLogP1.83
TPSA122.72 Ų
H-Bond Donors6
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500384.44
LogP ≤ 51.83
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': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'hydroquinone', 'substructure': 'N/A'}

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Related Compounds

1-hydroxy-5,8-dimethyl-4-(methylamino)anthracene-9,10-dione
CID 59917634
1,5-dihydroxy-4,8-bis[2-(methylamino)ethylamino]anthracene-9,10-dione
CID 54278326
1,4-bis[2-(dimethylamino)propylamino]-5,8-dihydroxyanthracene-9,10-dione
CID 122197323
CID 175981713
CID 175981713
[4-[1-(methylamino)ethylamino]-9,10-dioxoanthracen-1-yl] acetate
CID 151602596
1-hydroxy-4,5,8-tris(4-methylanilino)anthracene-9,10-dione
CID 14597527
1-hydroxy-5,8-bis[2-(2-hydroxyethylamino)ethylamino]-4-propan-2-ylanthracene-9,10-dione
CID 139659342
1,4,5-trihydroxy-8-(2,4,6-trimethylanilino)anthracene-9,10-dione
CID 20568132
1,5-dihydroxy-4,8-bis[(2-hydroxy-3-methoxypropyl)amino]anthracene-9,10-dione
CID 102267424
2-(dimethylamino)-N-[5-[[2-(dimethylamino)acetyl]amino]-4,8-dihydroxy-9,10-dioxoanthracen-1-yl]acetamide
CID 70800134
2-[[4,8-dihydroxy-9,10-dioxo-5-[2-(trimethylazaniumyl)ethylamino]anthracen-1-yl]amino]ethyl-trimethylazanium diiodide
CID 53472810
1-hydroxy-5,8-bis[2-(2-hydroxyethylamino)ethylamino]-4-(1-methylsulfanylethyl)anthracene-9,10-dione
CID 139659363

Frequently Asked Questions

What is the IUPAC name of 1,4-dihydroxy-5,8-bis[1-(methylamino)ethylamino]anthracene-9,10-dione?
The IUPAC name of 1,4-dihydroxy-5,8-bis[1-(methylamino)ethylamino]anthracene-9,10-dione (CID 88725997) is 1,4-dihydroxy-5,8-bis[1-(methylamino)ethylamino]anthracene-9,10-dione.
What is the SMILES notation for 1,4-dihydroxy-5,8-bis[1-(methylamino)ethylamino]anthracene-9,10-dione?
The canonical SMILES for 1,4-dihydroxy-5,8-bis[1-(methylamino)ethylamino]anthracene-9,10-dione is CNC(C)Nc1ccc(NC(C)NC)c2c1C(=O)c1c(O)ccc(O)c1C2=O.
What is the InChIKey of 1,4-dihydroxy-5,8-bis[1-(methylamino)ethylamino]anthracene-9,10-dione?
The InChIKey is MKTGXMKCUUNADQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H24N4O4/c1-9(21-3)23-11-5-6-12(24-10(2)22-4)16-15(11)19(27)17-13(25)7-8-14(26)18(17)20(16)28/h5-10,21-26H,1-4H3.
What are the key properties of 1,4-dihydroxy-5,8-bis[1-(methylamino)ethylamino]anthracene-9,10-dione?
1,4-dihydroxy-5,8-bis[1-(methylamino)ethylamino]anthracene-9,10-dione has a molecular weight of 384.44 g/mol, XLogP of 1.83, 6 rotatable bonds, 6 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1,4-dihydroxy-5,8-bis[1-(methylamino)ethylamino]anthracene-9,10-dione is sourced from PubChem (CID 88725997), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).