2-acetyloxyethyl-[2-[18-[10-[10-[2-[2-acetyloxyethyl(dimethyl)azaniumyl]acetyl]oxy-9-hydroxyoctadecanoyl]oxydecoxy]-10-hydroxy-18-oxooctadecan-9-yl]oxy-2-oxoethyl]-dimethylazanium

C62H118N2O14+2 — CID 118032784

About 2-acetyloxyethyl-[2-[18-[10-[10-[2-[2-acetyloxyethyl(dimethyl)azaniumyl]acetyl]oxy-9-hydroxyoctadecanoyl]oxydecoxy]-10-hydroxy-18-oxooctadecan-9-yl]oxy-2-oxoethyl]-dimethylazanium

2-acetyloxyethyl-[2-[18-[10-[10-[2-[2-acetyloxyethyl(dimethyl)azaniumyl]acetyl]oxy-9-hydroxyoctadecanoyl]oxydecoxy]-10-hydroxy-18-oxooctadecan-9-yl]oxy-2-oxoethyl]-dimethylazanium (PubChem CID 118032784) has the molecular formula C62H118N2O14+2 and a molecular weight of 1115.63 g/mol. Its IUPAC name is 2-acetyloxyethyl-[2-[18-[10-[10-[2-[2-acetyloxyethyl(dimethyl)azaniumyl]acetyl]oxy-9-hydroxyoctadecanoyl]oxydecoxy]-10-hydroxy-18-oxooctadecan-9-yl]oxy-2-oxoethyl]-dimethylazanium.

Molecular Properties

• Compound Name: 2-acetyloxyethyl-[2-[18-[10-[10-[2-[2-acetyloxyethyl(dimethyl)azaniumyl]acetyl]oxy-9-hydroxyoctadecanoyl]oxydecoxy]-10-hydroxy-18-oxooctadecan-9-yl]oxy-2-oxoethyl]-dimethylazanium
• PubChem CID: 118032784
• Molecular Formula: C62H118N2O14+2
• Molecular Weight: 1115.63 g/mol
• Exact Mass: 1114.86
• IUPAC Name: 2-acetyloxyethyl-[2-[18-[10-[10-[2-[2-acetyloxyethyl(dimethyl)azaniumyl]acetyl]oxy-9-hydroxyoctadecanoyl]oxydecoxy]-10-hydroxy-18-oxooctadecan-9-yl]oxy-2-oxoethyl]-dimethylazanium
• SMILES: CCCCCCCCC(OC(=O)C[N+](C)(C)CCOC(C)=O)C(O)CCCCCCCC(=O)OCCCCCCCCCCOC(=O)CCCCCCCC(O)C(CCCCCCCC)OC(=O)C[N+](C)(C)CCOC(C)=O
• InChI: InChI=1S/C62H118N2O14/c1-9-11-13-15-25-33-41-57(77-61(71)51-63(5,6)45-49-73-53(3)65)55(67)39-31-23-21-27-35-43-59(69)75-47-37-29-19-17-18-20-30-38-48-76-60(70)44-36-28-22-24-32-40-56(68)58(42-34-26-16-14-12-10-2)78-62(72)52-64(7,8)46-50-74-54(4)66/h55-58,67-68H,9-52H2,1-8H3/q+2
• InChIKey: UJEUPKXMUJWXLP-UHFFFAOYSA-N
• XLogP: 11.98
• TPSA: 198.26 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 14
• Rotatable Bonds: 55
• Heavy Atoms: 78
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1115.63
LogP ≤ 5	11.98
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	14

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'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 2-acetyloxyethyl-[2-[18-[10-[10-[2-[2-acetyloxyethyl(dimethyl)azaniumyl]acetyl]oxy-9-hydroxyoctadecanoyl]oxydecoxy]-10-hydroxy-18-oxooctadecan-9-yl]oxy-2-oxoethyl]-dimethylazanium?

The IUPAC name of 2-acetyloxyethyl-[2-[18-[10-[10-[2-[2-acetyloxyethyl(dimethyl)azaniumyl]acetyl]oxy-9-hydroxyoctadecanoyl]oxydecoxy]-10-hydroxy-18-oxooctadecan-9-yl]oxy-2-oxoethyl]-dimethylazanium (CID 118032784) is 2-acetyloxyethyl-[2-[18-[10-[10-[2-[2-acetyloxyethyl(dimethyl)azaniumyl]acetyl]oxy-9-hydroxyoctadecanoyl]oxydecoxy]-10-hydroxy-18-oxooctadecan-9-yl]oxy-2-oxoethyl]-dimethylazanium.

What is the SMILES notation for 2-acetyloxyethyl-[2-[18-[10-[10-[2-[2-acetyloxyethyl(dimethyl)azaniumyl]acetyl]oxy-9-hydroxyoctadecanoyl]oxydecoxy]-10-hydroxy-18-oxooctadecan-9-yl]oxy-2-oxoethyl]-dimethylazanium?

The canonical SMILES for 2-acetyloxyethyl-[2-[18-[10-[10-[2-[2-acetyloxyethyl(dimethyl)azaniumyl]acetyl]oxy-9-hydroxyoctadecanoyl]oxydecoxy]-10-hydroxy-18-oxooctadecan-9-yl]oxy-2-oxoethyl]-dimethylazanium is CCCCCCCCC(OC(=O)C[N+](C)(C)CCOC(C)=O)C(O)CCCCCCCC(=O)OCCCCCCCCCCOC(=O)CCCCCCCC(O)C(CCCCCCCC)OC(=O)C[N+](C)(C)CCOC(C)=O.

What is the InChIKey of 2-acetyloxyethyl-[2-[18-[10-[10-[2-[2-acetyloxyethyl(dimethyl)azaniumyl]acetyl]oxy-9-hydroxyoctadecanoyl]oxydecoxy]-10-hydroxy-18-oxooctadecan-9-yl]oxy-2-oxoethyl]-dimethylazanium?

The InChIKey is UJEUPKXMUJWXLP-UHFFFAOYSA-N. The full InChI is InChI=1S/C62H118N2O14/c1-9-11-13-15-25-33-41-57(77-61(71)51-63(5,6)45-49-73-53(3)65)55(67)39-31-23-21-27-35-43-59(69)75-47-37-29-19-17-18-20-30-38-48-76-60(70)44-36-28-22-24-32-40-56(68)58(42-34-26-16-14-12-10-2)78-62(72)52-64(7,8)46-50-74-54(4)66/h55-58,67-68H,9-52H2,1-8H3/q+2.

What are the key properties of 2-acetyloxyethyl-[2-[18-[10-[10-[2-[2-acetyloxyethyl(dimethyl)azaniumyl]acetyl]oxy-9-hydroxyoctadecanoyl]oxydecoxy]-10-hydroxy-18-oxooctadecan-9-yl]oxy-2-oxoethyl]-dimethylazanium?

2-acetyloxyethyl-[2-[18-[10-[10-[2-[2-acetyloxyethyl(dimethyl)azaniumyl]acetyl]oxy-9-hydroxyoctadecanoyl]oxydecoxy]-10-hydroxy-18-oxooctadecan-9-yl]oxy-2-oxoethyl]-dimethylazanium has a molecular weight of 1115.63 g/mol, XLogP of 11.98, 55 rotatable bonds, 2 hydrogen bond donors, and 14 hydrogen bond acceptors.

Where does this data come from?

All data for 2-acetyloxyethyl-[2-[18-[10-[10-[2-[2-acetyloxyethyl(dimethyl)azaniumyl]acetyl]oxy-9-hydroxyoctadecanoyl]oxydecoxy]-10-hydroxy-18-oxooctadecan-9-yl]oxy-2-oxoethyl]-dimethylazanium is sourced from PubChem (CID 118032784), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).