hexadecyl-[2-[2-[4-[[4-[2-[2-[hexadecyl(dimethyl)azaniumyl]ethoxy]-2-oxoethyl]cyclohexyl]methyl]cyclohexyl]acetyl]oxyethyl]-dimethylazanium dibromide

C57H112Br2N2O4 — CID 163430296

About hexadecyl-[2-[2-[4-[[4-[2-[2-[hexadecyl(dimethyl)azaniumyl]ethoxy]-2-oxoethyl]cyclohexyl]methyl]cyclohexyl]acetyl]oxyethyl]-dimethylazanium dibromide

hexadecyl-[2-[2-[4-[[4-[2-[2-[hexadecyl(dimethyl)azaniumyl]ethoxy]-2-oxoethyl]cyclohexyl]methyl]cyclohexyl]acetyl]oxyethyl]-dimethylazanium dibromide (PubChem CID 163430296) has the molecular formula C57H112Br2N2O4 and a molecular weight of 1049.34 g/mol. Its IUPAC name is hexadecyl-[2-[2-[4-[[4-[2-[2-[hexadecyl(dimethyl)azaniumyl]ethoxy]-2-oxoethyl]cyclohexyl]methyl]cyclohexyl]acetyl]oxyethyl]-dimethylazanium dibromide.

Molecular Properties

• Compound Name: hexadecyl-[2-[2-[4-[[4-[2-[2-[hexadecyl(dimethyl)azaniumyl]ethoxy]-2-oxoethyl]cyclohexyl]methyl]cyclohexyl]acetyl]oxyethyl]-dimethylazanium dibromide
• PubChem CID: 163430296
• Molecular Formula: C57H112Br2N2O4
• Molecular Weight: 1049.34 g/mol
• Exact Mass: 1046.70
• IUPAC Name: hexadecyl-[2-[2-[4-[[4-[2-[2-[hexadecyl(dimethyl)azaniumyl]ethoxy]-2-oxoethyl]cyclohexyl]methyl]cyclohexyl]acetyl]oxyethyl]-dimethylazanium dibromide
• SMILES: CCCCCCCCCCCCCCCC[N+](C)(C)CCOC(=O)CC1CCC(CC2CCC(CC(=O)OCC[N+](C)(C)CCCCCCCCCCCCCCCC)CC2)CC1.[Br-].[Br-]
• InChI: InChI=1S/C57H112N2O4.2BrH/c1-7-9-11-13-15-17-19-21-23-25-27-29-31-33-43-58(3,4)45-47-62-56(60)50-54-39-35-52(36-40-54)49-53-37-41-55(42-38-53)51-57(61)63-48-46-59(5,6)44-34-32-30-28-26-24-22-20-18-16-14-12-10-8-2;;/h52-55H,7-51H2,1-6H3;2*1H/q+2;;/p-2
• InChIKey: NEVYRRDRWWKCAL-UHFFFAOYSA-L
• XLogP: 9.98
• TPSA: 52.60 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 42
• Heavy Atoms: 65
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1049.34
LogP ≤ 5	9.98
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 hexadecyl-[2-[2-[4-[[4-[2-[2-[hexadecyl(dimethyl)azaniumyl]ethoxy]-2-oxoethyl]cyclohexyl]methyl]cyclohexyl]acetyl]oxyethyl]-dimethylazanium dibromide?

The IUPAC name of hexadecyl-[2-[2-[4-[[4-[2-[2-[hexadecyl(dimethyl)azaniumyl]ethoxy]-2-oxoethyl]cyclohexyl]methyl]cyclohexyl]acetyl]oxyethyl]-dimethylazanium dibromide (CID 163430296) is hexadecyl-[2-[2-[4-[[4-[2-[2-[hexadecyl(dimethyl)azaniumyl]ethoxy]-2-oxoethyl]cyclohexyl]methyl]cyclohexyl]acetyl]oxyethyl]-dimethylazanium dibromide.

What is the SMILES notation for hexadecyl-[2-[2-[4-[[4-[2-[2-[hexadecyl(dimethyl)azaniumyl]ethoxy]-2-oxoethyl]cyclohexyl]methyl]cyclohexyl]acetyl]oxyethyl]-dimethylazanium dibromide?

The canonical SMILES for hexadecyl-[2-[2-[4-[[4-[2-[2-[hexadecyl(dimethyl)azaniumyl]ethoxy]-2-oxoethyl]cyclohexyl]methyl]cyclohexyl]acetyl]oxyethyl]-dimethylazanium dibromide is CCCCCCCCCCCCCCCC[N+](C)(C)CCOC(=O)CC1CCC(CC2CCC(CC(=O)OCC[N+](C)(C)CCCCCCCCCCCCCCCC)CC2)CC1.[Br-].[Br-].

What is the InChIKey of hexadecyl-[2-[2-[4-[[4-[2-[2-[hexadecyl(dimethyl)azaniumyl]ethoxy]-2-oxoethyl]cyclohexyl]methyl]cyclohexyl]acetyl]oxyethyl]-dimethylazanium dibromide?

The InChIKey is NEVYRRDRWWKCAL-UHFFFAOYSA-L. The full InChI is InChI=1S/C57H112N2O4.2BrH/c1-7-9-11-13-15-17-19-21-23-25-27-29-31-33-43-58(3,4)45-47-62-56(60)50-54-39-35-52(36-40-54)49-53-37-41-55(42-38-53)51-57(61)63-48-46-59(5,6)44-34-32-30-28-26-24-22-20-18-16-14-12-10-8-2;;/h52-55H,7-51H2,1-6H3;2*1H/q+2;;/p-2.

What are the key properties of hexadecyl-[2-[2-[4-[[4-[2-[2-[hexadecyl(dimethyl)azaniumyl]ethoxy]-2-oxoethyl]cyclohexyl]methyl]cyclohexyl]acetyl]oxyethyl]-dimethylazanium dibromide?

hexadecyl-[2-[2-[4-[[4-[2-[2-[hexadecyl(dimethyl)azaniumyl]ethoxy]-2-oxoethyl]cyclohexyl]methyl]cyclohexyl]acetyl]oxyethyl]-dimethylazanium dibromide has a molecular weight of 1049.34 g/mol, XLogP of 9.98, 42 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for hexadecyl-[2-[2-[4-[[4-[2-[2-[hexadecyl(dimethyl)azaniumyl]ethoxy]-2-oxoethyl]cyclohexyl]methyl]cyclohexyl]acetyl]oxyethyl]-dimethylazanium dibromide is sourced from PubChem (CID 163430296), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).