1,4-dihydroxy-5,8-bis[2-(2-hydroxyethylamino)ethylamino]anthracene-9,10-dione;(E)-3-(3,4-dihydroxyphenyl)prop-2-enoic acid

C31H36N4O10 — CID 69294475

About 1,4-dihydroxy-5,8-bis[2-(2-hydroxyethylamino)ethylamino]anthracene-9,10-dione;(E)-3-(3,4-dihydroxyphenyl)prop-2-enoic acid

1,4-dihydroxy-5,8-bis[2-(2-hydroxyethylamino)ethylamino]anthracene-9,10-dione;(E)-3-(3,4-dihydroxyphenyl)prop-2-enoic acid (PubChem CID 69294475) has the molecular formula C31H36N4O10 and a molecular weight of 624.65 g/mol. Its IUPAC name is 1,4-dihydroxy-5,8-bis[2-(2-hydroxyethylamino)ethylamino]anthracene-9,10-dione;(E)-3-(3,4-dihydroxyphenyl)prop-2-enoic acid.

Molecular Properties

• Compound Name: 1,4-dihydroxy-5,8-bis[2-(2-hydroxyethylamino)ethylamino]anthracene-9,10-dione;(E)-3-(3,4-dihydroxyphenyl)prop-2-enoic acid
• PubChem CID: 69294475
• Molecular Formula: C31H36N4O10
• Molecular Weight: 624.65 g/mol
• Exact Mass: 624.24
• IUPAC Name: 1,4-dihydroxy-5,8-bis[2-(2-hydroxyethylamino)ethylamino]anthracene-9,10-dione;(E)-3-(3,4-dihydroxyphenyl)prop-2-enoic acid
• SMILES: O=C(O)/C=C/c1ccc(O)c(O)c1.O=C1c2c(O)ccc(O)c2C(=O)c2c(NCCNCCO)ccc(NCCNCCO)c21
• InChI: InChI=1S/C22H28N4O6.C9H8O4/c27-11-9-23-5-7-25-13-1-2-14(26-8-6-24-10-12-28)18-17(13)21(31)19-15(29)3-4-16(30)20(19)22(18)32;10-7-3-1-6(5-8(7)11)2-4-9(12)13/h1-4,23-30H,5-12H2;1-5,10-11H,(H,12,13)/b;4-2+
• InChIKey: KINGPEAJKDATDV-QGLCECKVSA-N
• XLogP: 1.06
• TPSA: 240.94 Ų
• H-Bond Donors: 11
• H-Bond Acceptors: 13
• Rotatable Bonds: 14
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	624.65
LogP ≤ 5	1.06
H-Bond Donors ≤ 5	11
H-Bond Acceptors ≤ 10	13

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'quinone_A(370)', 'substructure': 'N/A'}, {'alert_name': 'catechol_A(92)', 'substructure': 'N/A'}, {'alert_name': 'anthranil_one_A(38)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'catechol', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 1,4-dihydroxy-5,8-bis[2-(2-hydroxyethylamino)ethylamino]anthracene-9,10-dione;(E)-3-(3,4-dihydroxyphenyl)prop-2-enoic acid?

The IUPAC name of 1,4-dihydroxy-5,8-bis[2-(2-hydroxyethylamino)ethylamino]anthracene-9,10-dione;(E)-3-(3,4-dihydroxyphenyl)prop-2-enoic acid (CID 69294475) is 1,4-dihydroxy-5,8-bis[2-(2-hydroxyethylamino)ethylamino]anthracene-9,10-dione;(E)-3-(3,4-dihydroxyphenyl)prop-2-enoic acid.

What is the SMILES notation for 1,4-dihydroxy-5,8-bis[2-(2-hydroxyethylamino)ethylamino]anthracene-9,10-dione;(E)-3-(3,4-dihydroxyphenyl)prop-2-enoic acid?

The canonical SMILES for 1,4-dihydroxy-5,8-bis[2-(2-hydroxyethylamino)ethylamino]anthracene-9,10-dione;(E)-3-(3,4-dihydroxyphenyl)prop-2-enoic acid is O=C(O)/C=C/c1ccc(O)c(O)c1.O=C1c2c(O)ccc(O)c2C(=O)c2c(NCCNCCO)ccc(NCCNCCO)c21.

What is the InChIKey of 1,4-dihydroxy-5,8-bis[2-(2-hydroxyethylamino)ethylamino]anthracene-9,10-dione;(E)-3-(3,4-dihydroxyphenyl)prop-2-enoic acid?

The InChIKey is KINGPEAJKDATDV-QGLCECKVSA-N. The full InChI is InChI=1S/C22H28N4O6.C9H8O4/c27-11-9-23-5-7-25-13-1-2-14(26-8-6-24-10-12-28)18-17(13)21(31)19-15(29)3-4-16(30)20(19)22(18)32;10-7-3-1-6(5-8(7)11)2-4-9(12)13/h1-4,23-30H,5-12H2;1-5,10-11H,(H,12,13)/b;4-2+.

What are the key properties of 1,4-dihydroxy-5,8-bis[2-(2-hydroxyethylamino)ethylamino]anthracene-9,10-dione;(E)-3-(3,4-dihydroxyphenyl)prop-2-enoic acid?

1,4-dihydroxy-5,8-bis[2-(2-hydroxyethylamino)ethylamino]anthracene-9,10-dione;(E)-3-(3,4-dihydroxyphenyl)prop-2-enoic acid has a molecular weight of 624.65 g/mol, XLogP of 1.06, 14 rotatable bonds, 11 hydrogen bond donors, and 13 hydrogen bond acceptors.

Where does this data come from?

All data for 1,4-dihydroxy-5,8-bis[2-(2-hydroxyethylamino)ethylamino]anthracene-9,10-dione;(E)-3-(3,4-dihydroxyphenyl)prop-2-enoic acid is sourced from PubChem (CID 69294475), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).