dodecyl-[2-[10-[2-[dodecyl(dimethyl)azaniumyl]ethoxy]-10-oxodecanoyl]oxyethyl]-dimethylazanium dibromide

C42H86Br2N2O4 — CID 10440557

About dodecyl-[2-[10-[2-[dodecyl(dimethyl)azaniumyl]ethoxy]-10-oxodecanoyl]oxyethyl]-dimethylazanium dibromide

dodecyl-[2-[10-[2-[dodecyl(dimethyl)azaniumyl]ethoxy]-10-oxodecanoyl]oxyethyl]-dimethylazanium dibromide (PubChem CID 10440557) has the molecular formula C42H86Br2N2O4 and a molecular weight of 842.97 g/mol. Its IUPAC name is dodecyl-[2-[10-[2-[dodecyl(dimethyl)azaniumyl]ethoxy]-10-oxodecanoyl]oxyethyl]-dimethylazanium dibromide.

Molecular Properties

• Compound Name: dodecyl-[2-[10-[2-[dodecyl(dimethyl)azaniumyl]ethoxy]-10-oxodecanoyl]oxyethyl]-dimethylazanium dibromide
• PubChem CID: 10440557
• Molecular Formula: C42H86Br2N2O4
• Molecular Weight: 842.97 g/mol
• Exact Mass: 840.50
• IUPAC Name: dodecyl-[2-[10-[2-[dodecyl(dimethyl)azaniumyl]ethoxy]-10-oxodecanoyl]oxyethyl]-dimethylazanium dibromide
• SMILES: CCCCCCCCCCCC[N+](C)(C)CCOC(=O)CCCCCCCCC(=O)OCC[N+](C)(C)CCCCCCCCCCCC.[Br-].[Br-]
• InChI: InChI=1S/C42H86N2O4.2BrH/c1-7-9-11-13-15-17-19-23-27-31-35-43(3,4)37-39-47-41(45)33-29-25-21-22-26-30-34-42(46)48-40-38-44(5,6)36-32-28-24-20-18-16-14-12-10-8-2;;/h7-40H2,1-6H3;2*1H/q+2;;/p-2
• InChIKey: MRGJRJCQHGAJRO-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	842.97
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 dodecyl-[2-[10-[2-[dodecyl(dimethyl)azaniumyl]ethoxy]-10-oxodecanoyl]oxyethyl]-dimethylazanium dibromide?

The IUPAC name of dodecyl-[2-[10-[2-[dodecyl(dimethyl)azaniumyl]ethoxy]-10-oxodecanoyl]oxyethyl]-dimethylazanium dibromide (CID 10440557) is dodecyl-[2-[10-[2-[dodecyl(dimethyl)azaniumyl]ethoxy]-10-oxodecanoyl]oxyethyl]-dimethylazanium dibromide.

What is the SMILES notation for dodecyl-[2-[10-[2-[dodecyl(dimethyl)azaniumyl]ethoxy]-10-oxodecanoyl]oxyethyl]-dimethylazanium dibromide?

The canonical SMILES for dodecyl-[2-[10-[2-[dodecyl(dimethyl)azaniumyl]ethoxy]-10-oxodecanoyl]oxyethyl]-dimethylazanium dibromide is CCCCCCCCCCCC[N+](C)(C)CCOC(=O)CCCCCCCCC(=O)OCC[N+](C)(C)CCCCCCCCCCCC.[Br-].[Br-].

What is the InChIKey of dodecyl-[2-[10-[2-[dodecyl(dimethyl)azaniumyl]ethoxy]-10-oxodecanoyl]oxyethyl]-dimethylazanium dibromide?

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

What are the key properties of dodecyl-[2-[10-[2-[dodecyl(dimethyl)azaniumyl]ethoxy]-10-oxodecanoyl]oxyethyl]-dimethylazanium dibromide?

dodecyl-[2-[10-[2-[dodecyl(dimethyl)azaniumyl]ethoxy]-10-oxodecanoyl]oxyethyl]-dimethylazanium dibromide has a molecular weight of 842.97 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 dodecyl-[2-[10-[2-[dodecyl(dimethyl)azaniumyl]ethoxy]-10-oxodecanoyl]oxyethyl]-dimethylazanium dibromide is sourced from PubChem (CID 10440557), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).