6-[dimethyl-(2-oxo-2-tetradecoxyethyl)azaniumyl]hexyl-dimethyl-(2-oxo-2-tetradecoxyethyl)azanium dichloride

C42H86Cl2N2O4 — CID 29002

About 6-[dimethyl-(2-oxo-2-tetradecoxyethyl)azaniumyl]hexyl-dimethyl-(2-oxo-2-tetradecoxyethyl)azanium dichloride

6-[dimethyl-(2-oxo-2-tetradecoxyethyl)azaniumyl]hexyl-dimethyl-(2-oxo-2-tetradecoxyethyl)azanium dichloride (PubChem CID 29002) has the molecular formula C42H86Cl2N2O4 and a molecular weight of 754.07 g/mol. Its IUPAC name is 6-[dimethyl-(2-oxo-2-tetradecoxyethyl)azaniumyl]hexyl-dimethyl-(2-oxo-2-tetradecoxyethyl)azanium dichloride.

Molecular Properties

• Compound Name: 6-[dimethyl-(2-oxo-2-tetradecoxyethyl)azaniumyl]hexyl-dimethyl-(2-oxo-2-tetradecoxyethyl)azanium dichloride
• PubChem CID: 29002
• Molecular Formula: C42H86Cl2N2O4
• Molecular Weight: 754.07 g/mol
• Exact Mass: 752.60
• IUPAC Name: 6-[dimethyl-(2-oxo-2-tetradecoxyethyl)azaniumyl]hexyl-dimethyl-(2-oxo-2-tetradecoxyethyl)azanium dichloride
• SMILES: CCCCCCCCCCCCCCOC(=O)C[N+](C)(C)CCCCCC[N+](C)(C)CC(=O)OCCCCCCCCCCCCCC.[Cl-].[Cl-]
• InChI: InChI=1S/C42H86N2O4.2ClH/c1-7-9-11-13-15-17-19-21-23-25-29-33-37-47-41(45)39-43(3,4)35-31-27-28-32-36-44(5,6)40-42(46)48-38-34-30-26-24-22-20-18-16-14-12-10-8-2;;/h7-40H2,1-6H3;2*1H/q+2;;/p-2
• InChIKey: DKKULVMFUDSLPF-UHFFFAOYSA-L
• XLogP: 5.20
• TPSA: 52.60 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 37
• Heavy Atoms: 50
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	754.07
LogP ≤ 5	5.20
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 6-[dimethyl-(2-oxo-2-tetradecoxyethyl)azaniumyl]hexyl-dimethyl-(2-oxo-2-tetradecoxyethyl)azanium dichloride?

The IUPAC name of 6-[dimethyl-(2-oxo-2-tetradecoxyethyl)azaniumyl]hexyl-dimethyl-(2-oxo-2-tetradecoxyethyl)azanium dichloride (CID 29002) is 6-[dimethyl-(2-oxo-2-tetradecoxyethyl)azaniumyl]hexyl-dimethyl-(2-oxo-2-tetradecoxyethyl)azanium dichloride.

What is the SMILES notation for 6-[dimethyl-(2-oxo-2-tetradecoxyethyl)azaniumyl]hexyl-dimethyl-(2-oxo-2-tetradecoxyethyl)azanium dichloride?

The canonical SMILES for 6-[dimethyl-(2-oxo-2-tetradecoxyethyl)azaniumyl]hexyl-dimethyl-(2-oxo-2-tetradecoxyethyl)azanium dichloride is CCCCCCCCCCCCCCOC(=O)C[N+](C)(C)CCCCCC[N+](C)(C)CC(=O)OCCCCCCCCCCCCCC.[Cl-].[Cl-].

What is the InChIKey of 6-[dimethyl-(2-oxo-2-tetradecoxyethyl)azaniumyl]hexyl-dimethyl-(2-oxo-2-tetradecoxyethyl)azanium dichloride?

The InChIKey is DKKULVMFUDSLPF-UHFFFAOYSA-L. The full InChI is InChI=1S/C42H86N2O4.2ClH/c1-7-9-11-13-15-17-19-21-23-25-29-33-37-47-41(45)39-43(3,4)35-31-27-28-32-36-44(5,6)40-42(46)48-38-34-30-26-24-22-20-18-16-14-12-10-8-2;;/h7-40H2,1-6H3;2*1H/q+2;;/p-2.

What are the key properties of 6-[dimethyl-(2-oxo-2-tetradecoxyethyl)azaniumyl]hexyl-dimethyl-(2-oxo-2-tetradecoxyethyl)azanium dichloride?

6-[dimethyl-(2-oxo-2-tetradecoxyethyl)azaniumyl]hexyl-dimethyl-(2-oxo-2-tetradecoxyethyl)azanium dichloride has a molecular weight of 754.07 g/mol, XLogP of 5.20, 37 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 6-[dimethyl-(2-oxo-2-tetradecoxyethyl)azaniumyl]hexyl-dimethyl-(2-oxo-2-tetradecoxyethyl)azanium dichloride is sourced from PubChem (CID 29002), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).