2,7-bis(azepan-1-ylmethyl)-1,8-bis(4-propoxyphenyl)octane-1,8-dione;dihydrochloride

C40H62Cl2N2O4 — CID 3078329

About 2,7-bis(azepan-1-ylmethyl)-1,8-bis(4-propoxyphenyl)octane-1,8-dione;dihydrochloride

2,7-bis(azepan-1-ylmethyl)-1,8-bis(4-propoxyphenyl)octane-1,8-dione;dihydrochloride (PubChem CID 3078329) has the molecular formula C40H62Cl2N2O4 and a molecular weight of 705.85 g/mol. Its IUPAC name is 2,7-bis(azepan-1-ylmethyl)-1,8-bis(4-propoxyphenyl)octane-1,8-dione;dihydrochloride.

Molecular Properties

• Compound Name: 2,7-bis(azepan-1-ylmethyl)-1,8-bis(4-propoxyphenyl)octane-1,8-dione;dihydrochloride
• PubChem CID: 3078329
• Molecular Formula: C40H62Cl2N2O4
• Molecular Weight: 705.85 g/mol
• Exact Mass: 704.41
• IUPAC Name: 2,7-bis(azepan-1-ylmethyl)-1,8-bis(4-propoxyphenyl)octane-1,8-dione;dihydrochloride
• SMILES: CCCOc1ccc(C(=O)C(CCCCC(CN2CCCCCC2)C(=O)c2ccc(OCCC)cc2)CN2CCCCCC2)cc1.Cl.Cl
• InChI: InChI=1S/C40H60N2O4.2ClH/c1-3-29-45-37-21-17-33(18-22-37)39(43)35(31-41-25-11-5-6-12-26-41)15-9-10-16-36(32-42-27-13-7-8-14-28-42)40(44)34-19-23-38(24-20-34)46-30-4-2;;/h17-24,35-36H,3-16,25-32H2,1-2H3;2*1H
• InChIKey: INDIATDZVDVCMJ-UHFFFAOYSA-N
• XLogP: 9.72
• TPSA: 59.08 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 19
• Heavy Atoms: 48
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	705.85
LogP ≤ 5	9.72
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2,7-bis(azepan-1-ylmethyl)-1,8-bis(4-propoxyphenyl)octane-1,8-dione;dihydrochloride?

The IUPAC name of 2,7-bis(azepan-1-ylmethyl)-1,8-bis(4-propoxyphenyl)octane-1,8-dione;dihydrochloride (CID 3078329) is 2,7-bis(azepan-1-ylmethyl)-1,8-bis(4-propoxyphenyl)octane-1,8-dione;dihydrochloride.

What is the SMILES notation for 2,7-bis(azepan-1-ylmethyl)-1,8-bis(4-propoxyphenyl)octane-1,8-dione;dihydrochloride?

The canonical SMILES for 2,7-bis(azepan-1-ylmethyl)-1,8-bis(4-propoxyphenyl)octane-1,8-dione;dihydrochloride is CCCOc1ccc(C(=O)C(CCCCC(CN2CCCCCC2)C(=O)c2ccc(OCCC)cc2)CN2CCCCCC2)cc1.Cl.Cl.

What is the InChIKey of 2,7-bis(azepan-1-ylmethyl)-1,8-bis(4-propoxyphenyl)octane-1,8-dione;dihydrochloride?

The InChIKey is INDIATDZVDVCMJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C40H60N2O4.2ClH/c1-3-29-45-37-21-17-33(18-22-37)39(43)35(31-41-25-11-5-6-12-26-41)15-9-10-16-36(32-42-27-13-7-8-14-28-42)40(44)34-19-23-38(24-20-34)46-30-4-2;;/h17-24,35-36H,3-16,25-32H2,1-2H3;2*1H.

What are the key properties of 2,7-bis(azepan-1-ylmethyl)-1,8-bis(4-propoxyphenyl)octane-1,8-dione;dihydrochloride?

2,7-bis(azepan-1-ylmethyl)-1,8-bis(4-propoxyphenyl)octane-1,8-dione;dihydrochloride has a molecular weight of 705.85 g/mol, XLogP of 9.72, 19 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 2,7-bis(azepan-1-ylmethyl)-1,8-bis(4-propoxyphenyl)octane-1,8-dione;dihydrochloride is sourced from PubChem (CID 3078329), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).