1-[3-[3-[3-[3-[3-[(9,10-dioxoanthracen-1-yl)amino]propyl]imidazolidin-1-yl]propyl]imidazolidin-1-yl]propylamino]anthracene-9,10-dione

C43H46N6O4 — CID 20579889

About 1-[3-[3-[3-[3-[3-[(9,10-dioxoanthracen-1-yl)amino]propyl]imidazolidin-1-yl]propyl]imidazolidin-1-yl]propylamino]anthracene-9,10-dione

1-[3-[3-[3-[3-[3-[(9,10-dioxoanthracen-1-yl)amino]propyl]imidazolidin-1-yl]propyl]imidazolidin-1-yl]propylamino]anthracene-9,10-dione (PubChem CID 20579889) has the molecular formula C43H46N6O4 and a molecular weight of 710.88 g/mol. Its IUPAC name is 1-[3-[3-[3-[3-[3-[(9,10-dioxoanthracen-1-yl)amino]propyl]imidazolidin-1-yl]propyl]imidazolidin-1-yl]propylamino]anthracene-9,10-dione.

Molecular Properties

• Compound Name: 1-[3-[3-[3-[3-[3-[(9,10-dioxoanthracen-1-yl)amino]propyl]imidazolidin-1-yl]propyl]imidazolidin-1-yl]propylamino]anthracene-9,10-dione
• PubChem CID: 20579889
• Molecular Formula: C43H46N6O4
• Molecular Weight: 710.88 g/mol
• Exact Mass: 710.36
• IUPAC Name: 1-[3-[3-[3-[3-[3-[(9,10-dioxoanthracen-1-yl)amino]propyl]imidazolidin-1-yl]propyl]imidazolidin-1-yl]propylamino]anthracene-9,10-dione
• SMILES: O=C1c2ccccc2C(=O)c2c(NCCCN3CCN(CCCN4CCN(CCCNc5cccc6c5C(=O)c5ccccc5C6=O)C4)C3)cccc21
• InChI: InChI=1S/C43H46N6O4/c50-40-30-10-1-3-12-32(30)42(52)38-34(40)14-5-16-36(38)44-18-7-20-46-24-26-48(28-46)22-9-23-49-27-25-47(29-49)21-8-19-45-37-17-6-15-35-39(37)43(53)33-13-4-2-11-31(33)41(35)51/h1-6,10-17,44-45H,7-9,18-29H2
• InChIKey: HWMLQAHCCBFARB-UHFFFAOYSA-N
• XLogP: 5.08
• TPSA: 105.30 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 10
• Rotatable Bonds: 14
• Heavy Atoms: 53
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	710.88
LogP ≤ 5	5.08
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	10

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'}

Frequently Asked Questions

What is the IUPAC name of 1-[3-[3-[3-[3-[3-[(9,10-dioxoanthracen-1-yl)amino]propyl]imidazolidin-1-yl]propyl]imidazolidin-1-yl]propylamino]anthracene-9,10-dione?

The IUPAC name of 1-[3-[3-[3-[3-[3-[(9,10-dioxoanthracen-1-yl)amino]propyl]imidazolidin-1-yl]propyl]imidazolidin-1-yl]propylamino]anthracene-9,10-dione (CID 20579889) is 1-[3-[3-[3-[3-[3-[(9,10-dioxoanthracen-1-yl)amino]propyl]imidazolidin-1-yl]propyl]imidazolidin-1-yl]propylamino]anthracene-9,10-dione.

What is the SMILES notation for 1-[3-[3-[3-[3-[3-[(9,10-dioxoanthracen-1-yl)amino]propyl]imidazolidin-1-yl]propyl]imidazolidin-1-yl]propylamino]anthracene-9,10-dione?

The canonical SMILES for 1-[3-[3-[3-[3-[3-[(9,10-dioxoanthracen-1-yl)amino]propyl]imidazolidin-1-yl]propyl]imidazolidin-1-yl]propylamino]anthracene-9,10-dione is O=C1c2ccccc2C(=O)c2c(NCCCN3CCN(CCCN4CCN(CCCNc5cccc6c5C(=O)c5ccccc5C6=O)C4)C3)cccc21.

What is the InChIKey of 1-[3-[3-[3-[3-[3-[(9,10-dioxoanthracen-1-yl)amino]propyl]imidazolidin-1-yl]propyl]imidazolidin-1-yl]propylamino]anthracene-9,10-dione?

The InChIKey is HWMLQAHCCBFARB-UHFFFAOYSA-N. The full InChI is InChI=1S/C43H46N6O4/c50-40-30-10-1-3-12-32(30)42(52)38-34(40)14-5-16-36(38)44-18-7-20-46-24-26-48(28-46)22-9-23-49-27-25-47(29-49)21-8-19-45-37-17-6-15-35-39(37)43(53)33-13-4-2-11-31(33)41(35)51/h1-6,10-17,44-45H,7-9,18-29H2.

What are the key properties of 1-[3-[3-[3-[3-[3-[(9,10-dioxoanthracen-1-yl)amino]propyl]imidazolidin-1-yl]propyl]imidazolidin-1-yl]propylamino]anthracene-9,10-dione?

1-[3-[3-[3-[3-[3-[(9,10-dioxoanthracen-1-yl)amino]propyl]imidazolidin-1-yl]propyl]imidazolidin-1-yl]propylamino]anthracene-9,10-dione has a molecular weight of 710.88 g/mol, XLogP of 5.08, 14 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[3-[3-[3-[3-[3-[(9,10-dioxoanthracen-1-yl)amino]propyl]imidazolidin-1-yl]propyl]imidazolidin-1-yl]propylamino]anthracene-9,10-dione is sourced from PubChem (CID 20579889), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).