acetic acid;1,4-dihydroxy-5-[2-(2-hydroxypropylamino)ethylamino]anthracene-9,10-dione

C23H28N2O9 — CID 86740290

IUPACacetic acid;1,4-dihydroxy-5-[2-(2-hydroxypropylamino)ethylamino]anthracene-9,10-dione
SMILESCC(=O)O.CC(=O)O.CC(O)CNCCNc1cccc2c1C(=O)c1c(O)ccc(O)c1C2=O
InChIInChI=1S/C19H20N2O5.2C2H4O2/c1-10(22)9-20-7-8-21-12-4-2-3-11-15(12)19(26)17-14(24)6-5-13(23)16(17)18(11)25;2*1-2(3)4/h2-6,10,20-24H,7-9H2,1H3;2*1H3,(H,3,4)
InChIKeyQXPKAFXRWFVDCK-UHFFFAOYSA-N
MW476.48 g/mol
LogP1.44
Rot. Bonds6

About acetic acid;1,4-dihydroxy-5-[2-(2-hydroxypropylamino)ethylamino]anthracene-9,10-dione

acetic acid;1,4-dihydroxy-5-[2-(2-hydroxypropylamino)ethylamino]anthracene-9,10-dione (PubChem CID 86740290) has the molecular formula C23H28N2O9 and a molecular weight of 476.48 g/mol. Its IUPAC name is acetic acid;1,4-dihydroxy-5-[2-(2-hydroxypropylamino)ethylamino]anthracene-9,10-dione.

Molecular Properties

Compound Nameacetic acid;1,4-dihydroxy-5-[2-(2-hydroxypropylamino)ethylamino]anthracene-9,10-dione
PubChem CID86740290
Molecular FormulaC23H28N2O9
Molecular Weight476.48 g/mol
Exact Mass476.18
IUPAC Nameacetic acid;1,4-dihydroxy-5-[2-(2-hydroxypropylamino)ethylamino]anthracene-9,10-dione
SMILESCC(=O)O.CC(=O)O.CC(O)CNCCNc1cccc2c1C(=O)c1c(O)ccc(O)c1C2=O
InChIInChI=1S/C19H20N2O5.2C2H4O2/c1-10(22)9-20-7-8-21-12-4-2-3-11-15(12)19(26)17-14(24)6-5-13(23)16(17)18(11)25;2*1-2(3)4/h2-6,10,20-24H,7-9H2,1H3;2*1H3,(H,3,4)
InChIKeyQXPKAFXRWFVDCK-UHFFFAOYSA-N
XLogP1.44
TPSA193.49 Ų
H-Bond Donors7
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500476.48
LogP ≤ 51.44
H-Bond Donors ≤ 57
H-Bond Acceptors ≤ 109

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 acetic acid;1,4-dihydroxy-5-[2-(2-hydroxypropylamino)ethylamino]anthracene-9,10-dione?
The IUPAC name of acetic acid;1,4-dihydroxy-5-[2-(2-hydroxypropylamino)ethylamino]anthracene-9,10-dione (CID 86740290) is acetic acid;1,4-dihydroxy-5-[2-(2-hydroxypropylamino)ethylamino]anthracene-9,10-dione.
What is the SMILES notation for acetic acid;1,4-dihydroxy-5-[2-(2-hydroxypropylamino)ethylamino]anthracene-9,10-dione?
The canonical SMILES for acetic acid;1,4-dihydroxy-5-[2-(2-hydroxypropylamino)ethylamino]anthracene-9,10-dione is CC(=O)O.CC(=O)O.CC(O)CNCCNc1cccc2c1C(=O)c1c(O)ccc(O)c1C2=O.
What is the InChIKey of acetic acid;1,4-dihydroxy-5-[2-(2-hydroxypropylamino)ethylamino]anthracene-9,10-dione?
The InChIKey is QXPKAFXRWFVDCK-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H20N2O5.2C2H4O2/c1-10(22)9-20-7-8-21-12-4-2-3-11-15(12)19(26)17-14(24)6-5-13(23)16(17)18(11)25;2*1-2(3)4/h2-6,10,20-24H,7-9H2,1H3;2*1H3,(H,3,4).
What are the key properties of acetic acid;1,4-dihydroxy-5-[2-(2-hydroxypropylamino)ethylamino]anthracene-9,10-dione?
acetic acid;1,4-dihydroxy-5-[2-(2-hydroxypropylamino)ethylamino]anthracene-9,10-dione has a molecular weight of 476.48 g/mol, XLogP of 1.44, 6 rotatable bonds, 7 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for acetic acid;1,4-dihydroxy-5-[2-(2-hydroxypropylamino)ethylamino]anthracene-9,10-dione is sourced from PubChem (CID 86740290), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).