hexadecyl-[2-[8-[2-[hexadecyl(dimethyl)azaniumyl]ethoxy]-8-oxooctanoyl]oxyethyl]-dimethylazanium dichloride

C48H98Cl2N2O4 — CID 175686305

About hexadecyl-[2-[8-[2-[hexadecyl(dimethyl)azaniumyl]ethoxy]-8-oxooctanoyl]oxyethyl]-dimethylazanium dichloride

hexadecyl-[2-[8-[2-[hexadecyl(dimethyl)azaniumyl]ethoxy]-8-oxooctanoyl]oxyethyl]-dimethylazanium dichloride (PubChem CID 175686305) has the molecular formula C48H98Cl2N2O4 and a molecular weight of 838.23 g/mol. Its IUPAC name is hexadecyl-[2-[8-[2-[hexadecyl(dimethyl)azaniumyl]ethoxy]-8-oxooctanoyl]oxyethyl]-dimethylazanium dichloride.

Molecular Properties

• Compound Name: hexadecyl-[2-[8-[2-[hexadecyl(dimethyl)azaniumyl]ethoxy]-8-oxooctanoyl]oxyethyl]-dimethylazanium dichloride
• PubChem CID: 175686305
• Molecular Formula: C48H98Cl2N2O4
• Molecular Weight: 838.23 g/mol
• Exact Mass: 836.69
• IUPAC Name: hexadecyl-[2-[8-[2-[hexadecyl(dimethyl)azaniumyl]ethoxy]-8-oxooctanoyl]oxyethyl]-dimethylazanium dichloride
• SMILES: CCCCCCCCCCCCCCCC[N+](C)(C)CCOC(=O)CCCCCCC(=O)OCC[N+](C)(C)CCCCCCCCCCCCCCCC.[Cl-].[Cl-]
• InChI: InChI=1S/C48H98N2O4.2ClH/c1-7-9-11-13-15-17-19-21-23-25-27-29-33-37-41-49(3,4)43-45-53-47(51)39-35-31-32-36-40-48(52)54-46-44-50(5,6)42-38-34-30-28-26-24-22-20-18-16-14-12-10-8-2;;/h7-46H2,1-6H3;2*1H/q+2;;/p-2
• InChIKey: YUGRJTROMKKJDU-UHFFFAOYSA-L
• XLogP: 7.54
• TPSA: 52.60 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 43
• Heavy Atoms: 56
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	838.23
LogP ≤ 5	7.54
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-[8-[2-[hexadecyl(dimethyl)azaniumyl]ethoxy]-8-oxooctanoyl]oxyethyl]-dimethylazanium dichloride?

The IUPAC name of hexadecyl-[2-[8-[2-[hexadecyl(dimethyl)azaniumyl]ethoxy]-8-oxooctanoyl]oxyethyl]-dimethylazanium dichloride (CID 175686305) is hexadecyl-[2-[8-[2-[hexadecyl(dimethyl)azaniumyl]ethoxy]-8-oxooctanoyl]oxyethyl]-dimethylazanium dichloride.

What is the SMILES notation for hexadecyl-[2-[8-[2-[hexadecyl(dimethyl)azaniumyl]ethoxy]-8-oxooctanoyl]oxyethyl]-dimethylazanium dichloride?

The canonical SMILES for hexadecyl-[2-[8-[2-[hexadecyl(dimethyl)azaniumyl]ethoxy]-8-oxooctanoyl]oxyethyl]-dimethylazanium dichloride is CCCCCCCCCCCCCCCC[N+](C)(C)CCOC(=O)CCCCCCC(=O)OCC[N+](C)(C)CCCCCCCCCCCCCCCC.[Cl-].[Cl-].

What is the InChIKey of hexadecyl-[2-[8-[2-[hexadecyl(dimethyl)azaniumyl]ethoxy]-8-oxooctanoyl]oxyethyl]-dimethylazanium dichloride?

The InChIKey is YUGRJTROMKKJDU-UHFFFAOYSA-L. The full InChI is InChI=1S/C48H98N2O4.2ClH/c1-7-9-11-13-15-17-19-21-23-25-27-29-33-37-41-49(3,4)43-45-53-47(51)39-35-31-32-36-40-48(52)54-46-44-50(5,6)42-38-34-30-28-26-24-22-20-18-16-14-12-10-8-2;;/h7-46H2,1-6H3;2*1H/q+2;;/p-2.

What are the key properties of hexadecyl-[2-[8-[2-[hexadecyl(dimethyl)azaniumyl]ethoxy]-8-oxooctanoyl]oxyethyl]-dimethylazanium dichloride?

hexadecyl-[2-[8-[2-[hexadecyl(dimethyl)azaniumyl]ethoxy]-8-oxooctanoyl]oxyethyl]-dimethylazanium dichloride has a molecular weight of 838.23 g/mol, XLogP of 7.54, 43 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for hexadecyl-[2-[8-[2-[hexadecyl(dimethyl)azaniumyl]ethoxy]-8-oxooctanoyl]oxyethyl]-dimethylazanium dichloride is sourced from PubChem (CID 175686305), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).