1-[2-[2-(2-aminoethylamino)ethylamino]ethylamino]-5,8-dihydroxy-4-[2-(2-hydroxyethylamino)ethylamino]anthracene-9,10-dione

C24H34N6O5 — CID 44541201

About 1-[2-[2-(2-aminoethylamino)ethylamino]ethylamino]-5,8-dihydroxy-4-[2-(2-hydroxyethylamino)ethylamino]anthracene-9,10-dione

1-[2-[2-(2-aminoethylamino)ethylamino]ethylamino]-5,8-dihydroxy-4-[2-(2-hydroxyethylamino)ethylamino]anthracene-9,10-dione (PubChem CID 44541201) has the molecular formula C24H34N6O5 and a molecular weight of 486.57 g/mol. Its IUPAC name is 1-[2-[2-(2-aminoethylamino)ethylamino]ethylamino]-5,8-dihydroxy-4-[2-(2-hydroxyethylamino)ethylamino]anthracene-9,10-dione.

Molecular Properties

• Compound Name: 1-[2-[2-(2-aminoethylamino)ethylamino]ethylamino]-5,8-dihydroxy-4-[2-(2-hydroxyethylamino)ethylamino]anthracene-9,10-dione
• PubChem CID: 44541201
• Molecular Formula: C24H34N6O5
• Molecular Weight: 486.57 g/mol
• Exact Mass: 486.26
• IUPAC Name: 1-[2-[2-(2-aminoethylamino)ethylamino]ethylamino]-5,8-dihydroxy-4-[2-(2-hydroxyethylamino)ethylamino]anthracene-9,10-dione
• SMILES: NCCNCCNCCNc1ccc(NCCNCCO)c2c1C(=O)c1c(O)ccc(O)c1C2=O
• InChI: InChI=1S/C24H34N6O5/c25-5-6-26-7-8-27-9-11-29-15-1-2-16(30-12-10-28-13-14-31)20-19(15)23(34)21-17(32)3-4-18(33)22(21)24(20)35/h1-4,26-33H,5-14,25H2
• InChIKey: BRCAGEHBMBSIIN-UHFFFAOYSA-N
• XLogP: -0.58
• TPSA: 181.00 Ų
• H-Bond Donors: 9
• H-Bond Acceptors: 11
• Rotatable Bonds: 15
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	486.57
LogP ≤ 5	-0.58
H-Bond Donors ≤ 5	9
H-Bond Acceptors ≤ 10	11

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'}

Frequently Asked Questions

What is the IUPAC name of 1-[2-[2-(2-aminoethylamino)ethylamino]ethylamino]-5,8-dihydroxy-4-[2-(2-hydroxyethylamino)ethylamino]anthracene-9,10-dione?

The IUPAC name of 1-[2-[2-(2-aminoethylamino)ethylamino]ethylamino]-5,8-dihydroxy-4-[2-(2-hydroxyethylamino)ethylamino]anthracene-9,10-dione (CID 44541201) is 1-[2-[2-(2-aminoethylamino)ethylamino]ethylamino]-5,8-dihydroxy-4-[2-(2-hydroxyethylamino)ethylamino]anthracene-9,10-dione.

What is the SMILES notation for 1-[2-[2-(2-aminoethylamino)ethylamino]ethylamino]-5,8-dihydroxy-4-[2-(2-hydroxyethylamino)ethylamino]anthracene-9,10-dione?

The canonical SMILES for 1-[2-[2-(2-aminoethylamino)ethylamino]ethylamino]-5,8-dihydroxy-4-[2-(2-hydroxyethylamino)ethylamino]anthracene-9,10-dione is NCCNCCNCCNc1ccc(NCCNCCO)c2c1C(=O)c1c(O)ccc(O)c1C2=O.

What is the InChIKey of 1-[2-[2-(2-aminoethylamino)ethylamino]ethylamino]-5,8-dihydroxy-4-[2-(2-hydroxyethylamino)ethylamino]anthracene-9,10-dione?

The InChIKey is BRCAGEHBMBSIIN-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H34N6O5/c25-5-6-26-7-8-27-9-11-29-15-1-2-16(30-12-10-28-13-14-31)20-19(15)23(34)21-17(32)3-4-18(33)22(21)24(20)35/h1-4,26-33H,5-14,25H2.

What are the key properties of 1-[2-[2-(2-aminoethylamino)ethylamino]ethylamino]-5,8-dihydroxy-4-[2-(2-hydroxyethylamino)ethylamino]anthracene-9,10-dione?

1-[2-[2-(2-aminoethylamino)ethylamino]ethylamino]-5,8-dihydroxy-4-[2-(2-hydroxyethylamino)ethylamino]anthracene-9,10-dione has a molecular weight of 486.57 g/mol, XLogP of -0.58, 15 rotatable bonds, 9 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[2-[2-(2-aminoethylamino)ethylamino]ethylamino]-5,8-dihydroxy-4-[2-(2-hydroxyethylamino)ethylamino]anthracene-9,10-dione is sourced from PubChem (CID 44541201), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).