2-acetyloxyethyl-[2-[10-[12-(2,5-dioxopyrrolidin-1-yl)oxy-12-oxododecanoyl]oxydecoxy]-2-oxoethyl]-dimethylazanium

C34H59N2O10+ — CID 118032792

About 2-acetyloxyethyl-[2-[10-[12-(2,5-dioxopyrrolidin-1-yl)oxy-12-oxododecanoyl]oxydecoxy]-2-oxoethyl]-dimethylazanium

2-acetyloxyethyl-[2-[10-[12-(2,5-dioxopyrrolidin-1-yl)oxy-12-oxododecanoyl]oxydecoxy]-2-oxoethyl]-dimethylazanium (PubChem CID 118032792) has the molecular formula C34H59N2O10+ and a molecular weight of 655.85 g/mol. Its IUPAC name is 2-acetyloxyethyl-[2-[10-[12-(2,5-dioxopyrrolidin-1-yl)oxy-12-oxododecanoyl]oxydecoxy]-2-oxoethyl]-dimethylazanium.

Molecular Properties

• Compound Name: 2-acetyloxyethyl-[2-[10-[12-(2,5-dioxopyrrolidin-1-yl)oxy-12-oxododecanoyl]oxydecoxy]-2-oxoethyl]-dimethylazanium
• PubChem CID: 118032792
• Molecular Formula: C34H59N2O10+
• Molecular Weight: 655.85 g/mol
• Exact Mass: 655.42
• IUPAC Name: 2-acetyloxyethyl-[2-[10-[12-(2,5-dioxopyrrolidin-1-yl)oxy-12-oxododecanoyl]oxydecoxy]-2-oxoethyl]-dimethylazanium
• SMILES: CC(=O)OCC[N+](C)(C)CC(=O)OCCCCCCCCCCOC(=O)CCCCCCCCCCC(=O)ON1C(=O)CCC1=O
• InChI: InChI=1S/C34H59N2O10/c1-29(37)43-27-24-36(2,3)28-34(42)45-26-19-15-11-7-6-10-14-18-25-44-32(40)20-16-12-8-4-5-9-13-17-21-33(41)46-35-30(38)22-23-31(35)39/h4-28H2,1-3H3/q+1
• InChIKey: WSLOHFCSNBMBGV-UHFFFAOYSA-N
• XLogP: 5.34
• TPSA: 142.58 Ų
• H-Bond Acceptors: 10
• Rotatable Bonds: 28
• Heavy Atoms: 46
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	655.85
LogP ≤ 5	5.34
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'phthalimide', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-acetyloxyethyl-[2-[10-[12-(2,5-dioxopyrrolidin-1-yl)oxy-12-oxododecanoyl]oxydecoxy]-2-oxoethyl]-dimethylazanium?

The IUPAC name of 2-acetyloxyethyl-[2-[10-[12-(2,5-dioxopyrrolidin-1-yl)oxy-12-oxododecanoyl]oxydecoxy]-2-oxoethyl]-dimethylazanium (CID 118032792) is 2-acetyloxyethyl-[2-[10-[12-(2,5-dioxopyrrolidin-1-yl)oxy-12-oxododecanoyl]oxydecoxy]-2-oxoethyl]-dimethylazanium.

What is the SMILES notation for 2-acetyloxyethyl-[2-[10-[12-(2,5-dioxopyrrolidin-1-yl)oxy-12-oxododecanoyl]oxydecoxy]-2-oxoethyl]-dimethylazanium?

The canonical SMILES for 2-acetyloxyethyl-[2-[10-[12-(2,5-dioxopyrrolidin-1-yl)oxy-12-oxododecanoyl]oxydecoxy]-2-oxoethyl]-dimethylazanium is CC(=O)OCC[N+](C)(C)CC(=O)OCCCCCCCCCCOC(=O)CCCCCCCCCCC(=O)ON1C(=O)CCC1=O.

What is the InChIKey of 2-acetyloxyethyl-[2-[10-[12-(2,5-dioxopyrrolidin-1-yl)oxy-12-oxododecanoyl]oxydecoxy]-2-oxoethyl]-dimethylazanium?

The InChIKey is WSLOHFCSNBMBGV-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H59N2O10/c1-29(37)43-27-24-36(2,3)28-34(42)45-26-19-15-11-7-6-10-14-18-25-44-32(40)20-16-12-8-4-5-9-13-17-21-33(41)46-35-30(38)22-23-31(35)39/h4-28H2,1-3H3/q+1.

What are the key properties of 2-acetyloxyethyl-[2-[10-[12-(2,5-dioxopyrrolidin-1-yl)oxy-12-oxododecanoyl]oxydecoxy]-2-oxoethyl]-dimethylazanium?

2-acetyloxyethyl-[2-[10-[12-(2,5-dioxopyrrolidin-1-yl)oxy-12-oxododecanoyl]oxydecoxy]-2-oxoethyl]-dimethylazanium has a molecular weight of 655.85 g/mol, XLogP of 5.34, 28 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 2-acetyloxyethyl-[2-[10-[12-(2,5-dioxopyrrolidin-1-yl)oxy-12-oxododecanoyl]oxydecoxy]-2-oxoethyl]-dimethylazanium is sourced from PubChem (CID 118032792), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).