2-acetyloxyethyl-[2-[18-[1-[12-[2-[2-acetyloxyethyl(dimethyl)azaniumyl]acetyl]oxyoctadec-9-enoyloxy]decoxy]-18-oxooctadec-9-en-7-yl]oxy-2-oxoethyl]-dimethylazanium dichloride

C62H114Cl2N2O12 — CID 161241029

About 2-acetyloxyethyl-[2-[18-[1-[12-[2-[2-acetyloxyethyl(dimethyl)azaniumyl]acetyl]oxyoctadec-9-enoyloxy]decoxy]-18-oxooctadec-9-en-7-yl]oxy-2-oxoethyl]-dimethylazanium dichloride

2-acetyloxyethyl-[2-[18-[1-[12-[2-[2-acetyloxyethyl(dimethyl)azaniumyl]acetyl]oxyoctadec-9-enoyloxy]decoxy]-18-oxooctadec-9-en-7-yl]oxy-2-oxoethyl]-dimethylazanium dichloride (PubChem CID 161241029) has the molecular formula C62H114Cl2N2O12 and a molecular weight of 1150.50 g/mol. Its IUPAC name is 2-acetyloxyethyl-[2-[18-[1-[12-[2-[2-acetyloxyethyl(dimethyl)azaniumyl]acetyl]oxyoctadec-9-enoyloxy]decoxy]-18-oxooctadec-9-en-7-yl]oxy-2-oxoethyl]-dimethylazanium dichloride.

Molecular Properties

• Compound Name: 2-acetyloxyethyl-[2-[18-[1-[12-[2-[2-acetyloxyethyl(dimethyl)azaniumyl]acetyl]oxyoctadec-9-enoyloxy]decoxy]-18-oxooctadec-9-en-7-yl]oxy-2-oxoethyl]-dimethylazanium dichloride
• PubChem CID: 161241029
• Molecular Formula: C62H114Cl2N2O12
• Molecular Weight: 1150.50 g/mol
• Exact Mass: 1148.77
• IUPAC Name: 2-acetyloxyethyl-[2-[18-[1-[12-[2-[2-acetyloxyethyl(dimethyl)azaniumyl]acetyl]oxyoctadec-9-enoyloxy]decoxy]-18-oxooctadec-9-en-7-yl]oxy-2-oxoethyl]-dimethylazanium dichloride
• SMILES: CCCCCCCCCC(OC(=O)CCCCCCCC=CCC(CCCCCC)OC(=O)C[N+](C)(C)CCOC(C)=O)OC(=O)CCCCCCCC=CCC(CCCCCC)OC(=O)C[N+](C)(C)CCOC(C)=O.[Cl-].[Cl-]
• InChI: InChI=1S/C62H114N2O12.2ClH/c1-10-13-16-19-24-33-40-47-62(75-58(67)45-38-31-27-22-20-25-29-36-43-56(41-34-17-14-11-2)73-60(69)52-63(6,7)48-50-71-54(4)65)76-59(68)46-39-32-28-23-21-26-30-37-44-57(42-35-18-15-12-3)74-61(70)53-64(8,9)49-51-72-55(5)66;;/h29-30,36-37,56-57,62H,10-28,31-35,38-53H2,1-9H3;2*1H/q+2;;/p-2
• InChIKey: HWZQFEYDUBUHSS-UHFFFAOYSA-L
• XLogP: 7.95
• TPSA: 157.80 Ų
• H-Bond Acceptors: 12
• Rotatable Bonds: 52
• Heavy Atoms: 78
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1150.50
LogP ≤ 5	7.95
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	12

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-acetyloxyethyl-[2-[18-[1-[12-[2-[2-acetyloxyethyl(dimethyl)azaniumyl]acetyl]oxyoctadec-9-enoyloxy]decoxy]-18-oxooctadec-9-en-7-yl]oxy-2-oxoethyl]-dimethylazanium dichloride?

The IUPAC name of 2-acetyloxyethyl-[2-[18-[1-[12-[2-[2-acetyloxyethyl(dimethyl)azaniumyl]acetyl]oxyoctadec-9-enoyloxy]decoxy]-18-oxooctadec-9-en-7-yl]oxy-2-oxoethyl]-dimethylazanium dichloride (CID 161241029) is 2-acetyloxyethyl-[2-[18-[1-[12-[2-[2-acetyloxyethyl(dimethyl)azaniumyl]acetyl]oxyoctadec-9-enoyloxy]decoxy]-18-oxooctadec-9-en-7-yl]oxy-2-oxoethyl]-dimethylazanium dichloride.

What is the SMILES notation for 2-acetyloxyethyl-[2-[18-[1-[12-[2-[2-acetyloxyethyl(dimethyl)azaniumyl]acetyl]oxyoctadec-9-enoyloxy]decoxy]-18-oxooctadec-9-en-7-yl]oxy-2-oxoethyl]-dimethylazanium dichloride?

The canonical SMILES for 2-acetyloxyethyl-[2-[18-[1-[12-[2-[2-acetyloxyethyl(dimethyl)azaniumyl]acetyl]oxyoctadec-9-enoyloxy]decoxy]-18-oxooctadec-9-en-7-yl]oxy-2-oxoethyl]-dimethylazanium dichloride is CCCCCCCCCC(OC(=O)CCCCCCCC=CCC(CCCCCC)OC(=O)C[N+](C)(C)CCOC(C)=O)OC(=O)CCCCCCCC=CCC(CCCCCC)OC(=O)C[N+](C)(C)CCOC(C)=O.[Cl-].[Cl-].

What is the InChIKey of 2-acetyloxyethyl-[2-[18-[1-[12-[2-[2-acetyloxyethyl(dimethyl)azaniumyl]acetyl]oxyoctadec-9-enoyloxy]decoxy]-18-oxooctadec-9-en-7-yl]oxy-2-oxoethyl]-dimethylazanium dichloride?

The InChIKey is HWZQFEYDUBUHSS-UHFFFAOYSA-L. The full InChI is InChI=1S/C62H114N2O12.2ClH/c1-10-13-16-19-24-33-40-47-62(75-58(67)45-38-31-27-22-20-25-29-36-43-56(41-34-17-14-11-2)73-60(69)52-63(6,7)48-50-71-54(4)65)76-59(68)46-39-32-28-23-21-26-30-37-44-57(42-35-18-15-12-3)74-61(70)53-64(8,9)49-51-72-55(5)66;;/h29-30,36-37,56-57,62H,10-28,31-35,38-53H2,1-9H3;2*1H/q+2;;/p-2.

What are the key properties of 2-acetyloxyethyl-[2-[18-[1-[12-[2-[2-acetyloxyethyl(dimethyl)azaniumyl]acetyl]oxyoctadec-9-enoyloxy]decoxy]-18-oxooctadec-9-en-7-yl]oxy-2-oxoethyl]-dimethylazanium dichloride?

2-acetyloxyethyl-[2-[18-[1-[12-[2-[2-acetyloxyethyl(dimethyl)azaniumyl]acetyl]oxyoctadec-9-enoyloxy]decoxy]-18-oxooctadec-9-en-7-yl]oxy-2-oxoethyl]-dimethylazanium dichloride has a molecular weight of 1150.50 g/mol, XLogP of 7.95, 52 rotatable bonds, 0 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for 2-acetyloxyethyl-[2-[18-[1-[12-[2-[2-acetyloxyethyl(dimethyl)azaniumyl]acetyl]oxyoctadec-9-enoyloxy]decoxy]-18-oxooctadec-9-en-7-yl]oxy-2-oxoethyl]-dimethylazanium dichloride is sourced from PubChem (CID 161241029), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).