2-acetyloxyethyl-[2-[18-[2-[13-[2-[2-acetyloxyethyl(dimethyl)azaniumyl]acetyl]oxy-12-hydroxyoctadec-9-enoyl]oxyethoxy]-7-hydroxy-18-oxooctadec-9-en-6-yl]oxy-2-oxoethyl]-dimethylazanium

C54H98N2O14+2 — CID 123342569

About 2-acetyloxyethyl-[2-[18-[2-[13-[2-[2-acetyloxyethyl(dimethyl)azaniumyl]acetyl]oxy-12-hydroxyoctadec-9-enoyl]oxyethoxy]-7-hydroxy-18-oxooctadec-9-en-6-yl]oxy-2-oxoethyl]-dimethylazanium

2-acetyloxyethyl-[2-[18-[2-[13-[2-[2-acetyloxyethyl(dimethyl)azaniumyl]acetyl]oxy-12-hydroxyoctadec-9-enoyl]oxyethoxy]-7-hydroxy-18-oxooctadec-9-en-6-yl]oxy-2-oxoethyl]-dimethylazanium (PubChem CID 123342569) has the molecular formula C54H98N2O14+2 and a molecular weight of 999.38 g/mol. Its IUPAC name is 2-acetyloxyethyl-[2-[18-[2-[13-[2-[2-acetyloxyethyl(dimethyl)azaniumyl]acetyl]oxy-12-hydroxyoctadec-9-enoyl]oxyethoxy]-7-hydroxy-18-oxooctadec-9-en-6-yl]oxy-2-oxoethyl]-dimethylazanium.

Molecular Properties

• Compound Name: 2-acetyloxyethyl-[2-[18-[2-[13-[2-[2-acetyloxyethyl(dimethyl)azaniumyl]acetyl]oxy-12-hydroxyoctadec-9-enoyl]oxyethoxy]-7-hydroxy-18-oxooctadec-9-en-6-yl]oxy-2-oxoethyl]-dimethylazanium
• PubChem CID: 123342569
• Molecular Formula: C54H98N2O14+2
• Molecular Weight: 999.38 g/mol
• Exact Mass: 998.70
• IUPAC Name: 2-acetyloxyethyl-[2-[18-[2-[13-[2-[2-acetyloxyethyl(dimethyl)azaniumyl]acetyl]oxy-12-hydroxyoctadec-9-enoyl]oxyethoxy]-7-hydroxy-18-oxooctadec-9-en-6-yl]oxy-2-oxoethyl]-dimethylazanium
• SMILES: CCCCCC(OC(=O)C[N+](C)(C)CCOC(C)=O)C(O)CC=CCCCCCCCC(=O)OCCOC(=O)CCCCCCCC=CCC(O)C(CCCCC)OC(=O)C[N+](C)(C)CCOC(C)=O
• InChI: InChI=1S/C54H98N2O14/c1-9-11-25-33-49(69-53(63)43-55(5,6)37-39-65-45(3)57)47(59)31-27-21-17-13-15-19-23-29-35-51(61)67-41-42-68-52(62)36-30-24-20-16-14-18-22-28-32-48(60)50(34-26-12-10-2)70-54(64)44-56(7,8)38-40-66-46(4)58/h21-22,27-28,47-50,59-60H,9-20,23-26,29-44H2,1-8H3/q+2
• InChIKey: CZEBAYSZEBRLEX-UHFFFAOYSA-N
• XLogP: 8.41
• TPSA: 198.26 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 14
• Rotatable Bonds: 45
• Heavy Atoms: 70
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	999.38
LogP ≤ 5	8.41
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': '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-[2-[13-[2-[2-acetyloxyethyl(dimethyl)azaniumyl]acetyl]oxy-12-hydroxyoctadec-9-enoyl]oxyethoxy]-7-hydroxy-18-oxooctadec-9-en-6-yl]oxy-2-oxoethyl]-dimethylazanium?

The IUPAC name of 2-acetyloxyethyl-[2-[18-[2-[13-[2-[2-acetyloxyethyl(dimethyl)azaniumyl]acetyl]oxy-12-hydroxyoctadec-9-enoyl]oxyethoxy]-7-hydroxy-18-oxooctadec-9-en-6-yl]oxy-2-oxoethyl]-dimethylazanium (CID 123342569) is 2-acetyloxyethyl-[2-[18-[2-[13-[2-[2-acetyloxyethyl(dimethyl)azaniumyl]acetyl]oxy-12-hydroxyoctadec-9-enoyl]oxyethoxy]-7-hydroxy-18-oxooctadec-9-en-6-yl]oxy-2-oxoethyl]-dimethylazanium.

What is the SMILES notation for 2-acetyloxyethyl-[2-[18-[2-[13-[2-[2-acetyloxyethyl(dimethyl)azaniumyl]acetyl]oxy-12-hydroxyoctadec-9-enoyl]oxyethoxy]-7-hydroxy-18-oxooctadec-9-en-6-yl]oxy-2-oxoethyl]-dimethylazanium?

The canonical SMILES for 2-acetyloxyethyl-[2-[18-[2-[13-[2-[2-acetyloxyethyl(dimethyl)azaniumyl]acetyl]oxy-12-hydroxyoctadec-9-enoyl]oxyethoxy]-7-hydroxy-18-oxooctadec-9-en-6-yl]oxy-2-oxoethyl]-dimethylazanium is CCCCCC(OC(=O)C[N+](C)(C)CCOC(C)=O)C(O)CC=CCCCCCCCC(=O)OCCOC(=O)CCCCCCCC=CCC(O)C(CCCCC)OC(=O)C[N+](C)(C)CCOC(C)=O.

What is the InChIKey of 2-acetyloxyethyl-[2-[18-[2-[13-[2-[2-acetyloxyethyl(dimethyl)azaniumyl]acetyl]oxy-12-hydroxyoctadec-9-enoyl]oxyethoxy]-7-hydroxy-18-oxooctadec-9-en-6-yl]oxy-2-oxoethyl]-dimethylazanium?

The InChIKey is CZEBAYSZEBRLEX-UHFFFAOYSA-N. The full InChI is InChI=1S/C54H98N2O14/c1-9-11-25-33-49(69-53(63)43-55(5,6)37-39-65-45(3)57)47(59)31-27-21-17-13-15-19-23-29-35-51(61)67-41-42-68-52(62)36-30-24-20-16-14-18-22-28-32-48(60)50(34-26-12-10-2)70-54(64)44-56(7,8)38-40-66-46(4)58/h21-22,27-28,47-50,59-60H,9-20,23-26,29-44H2,1-8H3/q+2.

What are the key properties of 2-acetyloxyethyl-[2-[18-[2-[13-[2-[2-acetyloxyethyl(dimethyl)azaniumyl]acetyl]oxy-12-hydroxyoctadec-9-enoyl]oxyethoxy]-7-hydroxy-18-oxooctadec-9-en-6-yl]oxy-2-oxoethyl]-dimethylazanium?

2-acetyloxyethyl-[2-[18-[2-[13-[2-[2-acetyloxyethyl(dimethyl)azaniumyl]acetyl]oxy-12-hydroxyoctadec-9-enoyl]oxyethoxy]-7-hydroxy-18-oxooctadec-9-en-6-yl]oxy-2-oxoethyl]-dimethylazanium has a molecular weight of 999.38 g/mol, XLogP of 8.41, 45 rotatable bonds, 2 hydrogen bond donors, and 14 hydrogen bond acceptors.

Where does this data come from?

All data for 2-acetyloxyethyl-[2-[18-[2-[13-[2-[2-acetyloxyethyl(dimethyl)azaniumyl]acetyl]oxy-12-hydroxyoctadec-9-enoyl]oxyethoxy]-7-hydroxy-18-oxooctadec-9-en-6-yl]oxy-2-oxoethyl]-dimethylazanium is sourced from PubChem (CID 123342569), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).