1,6-dibromohexane-2,3,4,5-tetrol;1,4-dihydroxy-5,8-bis[2-(2-hydroxyethylamino)ethylamino]anthracene-9,10-dione

C28H40Br2N4O10 — CID 174856644

About 1,6-dibromohexane-2,3,4,5-tetrol;1,4-dihydroxy-5,8-bis[2-(2-hydroxyethylamino)ethylamino]anthracene-9,10-dione

1,6-dibromohexane-2,3,4,5-tetrol;1,4-dihydroxy-5,8-bis[2-(2-hydroxyethylamino)ethylamino]anthracene-9,10-dione (PubChem CID 174856644) has the molecular formula C28H40Br2N4O10 and a molecular weight of 752.45 g/mol. Its IUPAC name is 1,6-dibromohexane-2,3,4,5-tetrol;1,4-dihydroxy-5,8-bis[2-(2-hydroxyethylamino)ethylamino]anthracene-9,10-dione.

Molecular Properties

• Compound Name: 1,6-dibromohexane-2,3,4,5-tetrol;1,4-dihydroxy-5,8-bis[2-(2-hydroxyethylamino)ethylamino]anthracene-9,10-dione
• PubChem CID: 174856644
• Molecular Formula: C28H40Br2N4O10
• Molecular Weight: 752.45 g/mol
• Exact Mass: 750.11
• IUPAC Name: 1,6-dibromohexane-2,3,4,5-tetrol;1,4-dihydroxy-5,8-bis[2-(2-hydroxyethylamino)ethylamino]anthracene-9,10-dione
• SMILES: O=C1c2c(O)ccc(O)c2C(=O)c2c(NCCNCCO)ccc(NCCNCCO)c21.OC(CBr)C(O)C(O)C(O)CBr
• InChI: InChI=1S/C22H28N4O6.C6H12Br2O4/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;7-1-3(9)5(11)6(12)4(10)2-8/h1-4,23-30H,5-12H2;3-6,9-12H,1-2H2
• InChIKey: DVTDOLHRIYKYTD-UHFFFAOYSA-N
• XLogP: -0.92
• TPSA: 244.10 Ų
• H-Bond Donors: 12
• H-Bond Acceptors: 14
• Rotatable Bonds: 17
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	752.45
LogP ≤ 5	-0.92
H-Bond Donors ≤ 5	12
H-Bond Acceptors ≤ 10	14

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': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'hydroquinone', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 1,6-dibromohexane-2,3,4,5-tetrol;1,4-dihydroxy-5,8-bis[2-(2-hydroxyethylamino)ethylamino]anthracene-9,10-dione?

The IUPAC name of 1,6-dibromohexane-2,3,4,5-tetrol;1,4-dihydroxy-5,8-bis[2-(2-hydroxyethylamino)ethylamino]anthracene-9,10-dione (CID 174856644) is 1,6-dibromohexane-2,3,4,5-tetrol;1,4-dihydroxy-5,8-bis[2-(2-hydroxyethylamino)ethylamino]anthracene-9,10-dione.

What is the SMILES notation for 1,6-dibromohexane-2,3,4,5-tetrol;1,4-dihydroxy-5,8-bis[2-(2-hydroxyethylamino)ethylamino]anthracene-9,10-dione?

The canonical SMILES for 1,6-dibromohexane-2,3,4,5-tetrol;1,4-dihydroxy-5,8-bis[2-(2-hydroxyethylamino)ethylamino]anthracene-9,10-dione is O=C1c2c(O)ccc(O)c2C(=O)c2c(NCCNCCO)ccc(NCCNCCO)c21.OC(CBr)C(O)C(O)C(O)CBr.

What is the InChIKey of 1,6-dibromohexane-2,3,4,5-tetrol;1,4-dihydroxy-5,8-bis[2-(2-hydroxyethylamino)ethylamino]anthracene-9,10-dione?

The InChIKey is DVTDOLHRIYKYTD-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H28N4O6.C6H12Br2O4/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;7-1-3(9)5(11)6(12)4(10)2-8/h1-4,23-30H,5-12H2;3-6,9-12H,1-2H2.

What are the key properties of 1,6-dibromohexane-2,3,4,5-tetrol;1,4-dihydroxy-5,8-bis[2-(2-hydroxyethylamino)ethylamino]anthracene-9,10-dione?

1,6-dibromohexane-2,3,4,5-tetrol;1,4-dihydroxy-5,8-bis[2-(2-hydroxyethylamino)ethylamino]anthracene-9,10-dione has a molecular weight of 752.45 g/mol, XLogP of -0.92, 17 rotatable bonds, 12 hydrogen bond donors, and 14 hydrogen bond acceptors.

Where does this data come from?

All data for 1,6-dibromohexane-2,3,4,5-tetrol;1,4-dihydroxy-5,8-bis[2-(2-hydroxyethylamino)ethylamino]anthracene-9,10-dione is sourced from PubChem (CID 174856644), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).