2-acetyloxyethyl-[2-[7-hydroxy-18-(6-octanoyloxyhexoxy)-18-oxooctadec-9-en-6-yl]oxy-2-oxoethyl]-dimethylazanium

C40H74NO9+ — CID 118013071

About 2-acetyloxyethyl-[2-[7-hydroxy-18-(6-octanoyloxyhexoxy)-18-oxooctadec-9-en-6-yl]oxy-2-oxoethyl]-dimethylazanium

2-acetyloxyethyl-[2-[7-hydroxy-18-(6-octanoyloxyhexoxy)-18-oxooctadec-9-en-6-yl]oxy-2-oxoethyl]-dimethylazanium (PubChem CID 118013071) has the molecular formula C40H74NO9+ and a molecular weight of 713.03 g/mol. Its IUPAC name is 2-acetyloxyethyl-[2-[7-hydroxy-18-(6-octanoyloxyhexoxy)-18-oxooctadec-9-en-6-yl]oxy-2-oxoethyl]-dimethylazanium.

Molecular Properties

• Compound Name: 2-acetyloxyethyl-[2-[7-hydroxy-18-(6-octanoyloxyhexoxy)-18-oxooctadec-9-en-6-yl]oxy-2-oxoethyl]-dimethylazanium
• PubChem CID: 118013071
• Molecular Formula: C40H74NO9+
• Molecular Weight: 713.03 g/mol
• Exact Mass: 712.54
• IUPAC Name: 2-acetyloxyethyl-[2-[7-hydroxy-18-(6-octanoyloxyhexoxy)-18-oxooctadec-9-en-6-yl]oxy-2-oxoethyl]-dimethylazanium
• SMILES: CCCCCCCC(=O)OCCCCCCOC(=O)CCCCCCCC=CCC(O)C(CCCCC)OC(=O)C[N+](C)(C)CCOC(C)=O
• InChI: InChI=1S/C40H74NO9/c1-6-8-10-15-22-28-38(44)48-31-24-18-19-25-32-49-39(45)29-23-17-14-12-11-13-16-21-26-36(43)37(27-20-9-7-2)50-40(46)34-41(4,5)30-33-47-35(3)42/h16,21,36-37,43H,6-15,17-20,22-34H2,1-5H3/q+1
• InChIKey: VBRYIBSVIREVEU-UHFFFAOYSA-N
• XLogP: 8.16
• TPSA: 125.43 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 9
• Rotatable Bonds: 34
• Heavy Atoms: 50
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	713.03
LogP ≤ 5	8.16
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	9

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-[7-hydroxy-18-(6-octanoyloxyhexoxy)-18-oxooctadec-9-en-6-yl]oxy-2-oxoethyl]-dimethylazanium?

The IUPAC name of 2-acetyloxyethyl-[2-[7-hydroxy-18-(6-octanoyloxyhexoxy)-18-oxooctadec-9-en-6-yl]oxy-2-oxoethyl]-dimethylazanium (CID 118013071) is 2-acetyloxyethyl-[2-[7-hydroxy-18-(6-octanoyloxyhexoxy)-18-oxooctadec-9-en-6-yl]oxy-2-oxoethyl]-dimethylazanium.

What is the SMILES notation for 2-acetyloxyethyl-[2-[7-hydroxy-18-(6-octanoyloxyhexoxy)-18-oxooctadec-9-en-6-yl]oxy-2-oxoethyl]-dimethylazanium?

The canonical SMILES for 2-acetyloxyethyl-[2-[7-hydroxy-18-(6-octanoyloxyhexoxy)-18-oxooctadec-9-en-6-yl]oxy-2-oxoethyl]-dimethylazanium is CCCCCCCC(=O)OCCCCCCOC(=O)CCCCCCCC=CCC(O)C(CCCCC)OC(=O)C[N+](C)(C)CCOC(C)=O.

What is the InChIKey of 2-acetyloxyethyl-[2-[7-hydroxy-18-(6-octanoyloxyhexoxy)-18-oxooctadec-9-en-6-yl]oxy-2-oxoethyl]-dimethylazanium?

The InChIKey is VBRYIBSVIREVEU-UHFFFAOYSA-N. The full InChI is InChI=1S/C40H74NO9/c1-6-8-10-15-22-28-38(44)48-31-24-18-19-25-32-49-39(45)29-23-17-14-12-11-13-16-21-26-36(43)37(27-20-9-7-2)50-40(46)34-41(4,5)30-33-47-35(3)42/h16,21,36-37,43H,6-15,17-20,22-34H2,1-5H3/q+1.

What are the key properties of 2-acetyloxyethyl-[2-[7-hydroxy-18-(6-octanoyloxyhexoxy)-18-oxooctadec-9-en-6-yl]oxy-2-oxoethyl]-dimethylazanium?

2-acetyloxyethyl-[2-[7-hydroxy-18-(6-octanoyloxyhexoxy)-18-oxooctadec-9-en-6-yl]oxy-2-oxoethyl]-dimethylazanium has a molecular weight of 713.03 g/mol, XLogP of 8.16, 34 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 2-acetyloxyethyl-[2-[7-hydroxy-18-(6-octanoyloxyhexoxy)-18-oxooctadec-9-en-6-yl]oxy-2-oxoethyl]-dimethylazanium is sourced from PubChem (CID 118013071), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).