acetic acid;1,4-bis[2-(2-hydroxyethylamino)ethylamino]anthracene-9,10-dione

C24H32N4O6 — CID 6917684

IUPACacetic acid;1,4-bis[2-(2-hydroxyethylamino)ethylamino]anthracene-9,10-dione
SMILESCC(=O)O.O=C1c2ccccc2C(=O)c2c(NCCNCCO)ccc(NCCNCCO)c21
InChIInChI=1S/C22H28N4O4.C2H4O2/c27-13-11-23-7-9-25-17-5-6-18(26-10-8-24-12-14-28)20-19(17)21(29)15-3-1-2-4-16(15)22(20)30;1-2(3)4/h1-6,23-28H,7-14H2;1H3,(H,3,4)
InChIKeyIAGMBSXKAGFBJT-UHFFFAOYSA-N
MW472.54 g/mol
LogP0.54
Rot. Bonds12

About acetic acid;1,4-bis[2-(2-hydroxyethylamino)ethylamino]anthracene-9,10-dione

acetic acid;1,4-bis[2-(2-hydroxyethylamino)ethylamino]anthracene-9,10-dione (PubChem CID 6917684) has the molecular formula C24H32N4O6 and a molecular weight of 472.54 g/mol. Its IUPAC name is acetic acid;1,4-bis[2-(2-hydroxyethylamino)ethylamino]anthracene-9,10-dione.

Molecular Properties

Compound Nameacetic acid;1,4-bis[2-(2-hydroxyethylamino)ethylamino]anthracene-9,10-dione
PubChem CID6917684
Molecular FormulaC24H32N4O6
Molecular Weight472.54 g/mol
Exact Mass472.23
IUPAC Nameacetic acid;1,4-bis[2-(2-hydroxyethylamino)ethylamino]anthracene-9,10-dione
SMILESCC(=O)O.O=C1c2ccccc2C(=O)c2c(NCCNCCO)ccc(NCCNCCO)c21
InChIInChI=1S/C22H28N4O4.C2H4O2/c27-13-11-23-7-9-25-17-5-6-18(26-10-8-24-12-14-28)20-19(17)21(29)15-3-1-2-4-16(15)22(20)30;1-2(3)4/h1-6,23-28H,7-14H2;1H3,(H,3,4)
InChIKeyIAGMBSXKAGFBJT-UHFFFAOYSA-N
XLogP0.54
TPSA160.02 Ų
H-Bond Donors7
H-Bond Acceptors9
Rotatable Bonds12
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500472.54
LogP ≤ 50.54
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'}

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Frequently Asked Questions

What is the IUPAC name of acetic acid;1,4-bis[2-(2-hydroxyethylamino)ethylamino]anthracene-9,10-dione?
The IUPAC name of acetic acid;1,4-bis[2-(2-hydroxyethylamino)ethylamino]anthracene-9,10-dione (CID 6917684) is acetic acid;1,4-bis[2-(2-hydroxyethylamino)ethylamino]anthracene-9,10-dione.
What is the SMILES notation for acetic acid;1,4-bis[2-(2-hydroxyethylamino)ethylamino]anthracene-9,10-dione?
The canonical SMILES for acetic acid;1,4-bis[2-(2-hydroxyethylamino)ethylamino]anthracene-9,10-dione is CC(=O)O.O=C1c2ccccc2C(=O)c2c(NCCNCCO)ccc(NCCNCCO)c21.
What is the InChIKey of acetic acid;1,4-bis[2-(2-hydroxyethylamino)ethylamino]anthracene-9,10-dione?
The InChIKey is IAGMBSXKAGFBJT-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H28N4O4.C2H4O2/c27-13-11-23-7-9-25-17-5-6-18(26-10-8-24-12-14-28)20-19(17)21(29)15-3-1-2-4-16(15)22(20)30;1-2(3)4/h1-6,23-28H,7-14H2;1H3,(H,3,4).
What are the key properties of acetic acid;1,4-bis[2-(2-hydroxyethylamino)ethylamino]anthracene-9,10-dione?
acetic acid;1,4-bis[2-(2-hydroxyethylamino)ethylamino]anthracene-9,10-dione has a molecular weight of 472.54 g/mol, XLogP of 0.54, 12 rotatable bonds, 7 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for acetic acid;1,4-bis[2-(2-hydroxyethylamino)ethylamino]anthracene-9,10-dione is sourced from PubChem (CID 6917684), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).