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

C36H68NO7+ — CID 123895854

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

2-acetyloxyethyl-[2-(18-decoxy-7-hydroxy-18-oxooctadec-9-en-6-yl)oxy-2-oxoethyl]-dimethylazanium (PubChem CID 123895854) has the molecular formula C36H68NO7+ and a molecular weight of 626.94 g/mol. Its IUPAC name is 2-acetyloxyethyl-[2-(18-decoxy-7-hydroxy-18-oxooctadec-9-en-6-yl)oxy-2-oxoethyl]-dimethylazanium.

Molecular Properties

• Compound Name: 2-acetyloxyethyl-[2-(18-decoxy-7-hydroxy-18-oxooctadec-9-en-6-yl)oxy-2-oxoethyl]-dimethylazanium
• PubChem CID: 123895854
• Molecular Formula: C36H68NO7+
• Molecular Weight: 626.94 g/mol
• Exact Mass: 626.50
• IUPAC Name: 2-acetyloxyethyl-[2-(18-decoxy-7-hydroxy-18-oxooctadec-9-en-6-yl)oxy-2-oxoethyl]-dimethylazanium
• SMILES: CCCCCCCCCCOC(=O)CCCCCCCC=CCC(O)C(CCCCC)OC(=O)C[N+](C)(C)CCOC(C)=O
• InChI: InChI=1S/C36H68NO7/c1-6-8-10-11-12-17-20-24-29-43-35(40)27-23-19-16-14-13-15-18-22-25-33(39)34(26-21-9-7-2)44-36(41)31-37(4,5)28-30-42-32(3)38/h18,22,33-34,39H,6-17,19-21,23-31H2,1-5H3/q+1
• InChIKey: FZCVFOVAGDCHKL-UHFFFAOYSA-N
• XLogP: 7.84
• TPSA: 99.13 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 30
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	626.94
LogP ≤ 5	7.84
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

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

The IUPAC name of 2-acetyloxyethyl-[2-(18-decoxy-7-hydroxy-18-oxooctadec-9-en-6-yl)oxy-2-oxoethyl]-dimethylazanium (CID 123895854) is 2-acetyloxyethyl-[2-(18-decoxy-7-hydroxy-18-oxooctadec-9-en-6-yl)oxy-2-oxoethyl]-dimethylazanium.

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

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

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

The InChIKey is FZCVFOVAGDCHKL-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H68NO7/c1-6-8-10-11-12-17-20-24-29-43-35(40)27-23-19-16-14-13-15-18-22-25-33(39)34(26-21-9-7-2)44-36(41)31-37(4,5)28-30-42-32(3)38/h18,22,33-34,39H,6-17,19-21,23-31H2,1-5H3/q+1.

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

2-acetyloxyethyl-[2-(18-decoxy-7-hydroxy-18-oxooctadec-9-en-6-yl)oxy-2-oxoethyl]-dimethylazanium has a molecular weight of 626.94 g/mol, XLogP of 7.84, 30 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 2-acetyloxyethyl-[2-(18-decoxy-7-hydroxy-18-oxooctadec-9-en-6-yl)oxy-2-oxoethyl]-dimethylazanium is sourced from PubChem (CID 123895854), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).