1,8-bis(4-methoxyphenyl)-2,7-di(piperidin-1-ium-1-yl)octane-1,8-dione dichloride

C32H46Cl2N2O4 — CID 44657498

About 1,8-bis(4-methoxyphenyl)-2,7-di(piperidin-1-ium-1-yl)octane-1,8-dione dichloride

1,8-bis(4-methoxyphenyl)-2,7-di(piperidin-1-ium-1-yl)octane-1,8-dione dichloride (PubChem CID 44657498) has the molecular formula C32H46Cl2N2O4 and a molecular weight of 593.64 g/mol. Its IUPAC name is 1,8-bis(4-methoxyphenyl)-2,7-di(piperidin-1-ium-1-yl)octane-1,8-dione dichloride.

Molecular Properties

• Compound Name: 1,8-bis(4-methoxyphenyl)-2,7-di(piperidin-1-ium-1-yl)octane-1,8-dione dichloride
• PubChem CID: 44657498
• Molecular Formula: C32H46Cl2N2O4
• Molecular Weight: 593.64 g/mol
• Exact Mass: 592.28
• IUPAC Name: 1,8-bis(4-methoxyphenyl)-2,7-di(piperidin-1-ium-1-yl)octane-1,8-dione dichloride
• SMILES: COc1ccc(C(=O)C(CCCCC(C(=O)c2ccc(OC)cc2)[NH+]2CCCCC2)[NH+]2CCCCC2)cc1.[Cl-].[Cl-]
• InChI: InChI=1S/C32H44N2O4.2ClH/c1-37-27-17-13-25(14-18-27)31(35)29(33-21-7-3-8-22-33)11-5-6-12-30(34-23-9-4-10-24-34)32(36)26-15-19-28(38-2)20-16-26;;/h13-20,29-30H,3-12,21-24H2,1-2H3;2*1H
• InChIKey: SZXLAPPVUOSUDJ-UHFFFAOYSA-N
• XLogP: -2.79
• TPSA: 61.48 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 4
• Rotatable Bonds: 13
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	593.64
LogP ≤ 5	-2.79
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 1,8-bis(4-methoxyphenyl)-2,7-di(piperidin-1-ium-1-yl)octane-1,8-dione dichloride?

The IUPAC name of 1,8-bis(4-methoxyphenyl)-2,7-di(piperidin-1-ium-1-yl)octane-1,8-dione dichloride (CID 44657498) is 1,8-bis(4-methoxyphenyl)-2,7-di(piperidin-1-ium-1-yl)octane-1,8-dione dichloride.

What is the SMILES notation for 1,8-bis(4-methoxyphenyl)-2,7-di(piperidin-1-ium-1-yl)octane-1,8-dione dichloride?

The canonical SMILES for 1,8-bis(4-methoxyphenyl)-2,7-di(piperidin-1-ium-1-yl)octane-1,8-dione dichloride is COc1ccc(C(=O)C(CCCCC(C(=O)c2ccc(OC)cc2)[NH+]2CCCCC2)[NH+]2CCCCC2)cc1.[Cl-].[Cl-].

What is the InChIKey of 1,8-bis(4-methoxyphenyl)-2,7-di(piperidin-1-ium-1-yl)octane-1,8-dione dichloride?

The InChIKey is SZXLAPPVUOSUDJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H44N2O4.2ClH/c1-37-27-17-13-25(14-18-27)31(35)29(33-21-7-3-8-22-33)11-5-6-12-30(34-23-9-4-10-24-34)32(36)26-15-19-28(38-2)20-16-26;;/h13-20,29-30H,3-12,21-24H2,1-2H3;2*1H.

What are the key properties of 1,8-bis(4-methoxyphenyl)-2,7-di(piperidin-1-ium-1-yl)octane-1,8-dione dichloride?

1,8-bis(4-methoxyphenyl)-2,7-di(piperidin-1-ium-1-yl)octane-1,8-dione dichloride has a molecular weight of 593.64 g/mol, XLogP of -2.79, 13 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 1,8-bis(4-methoxyphenyl)-2,7-di(piperidin-1-ium-1-yl)octane-1,8-dione dichloride is sourced from PubChem (CID 44657498), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).