2-[[3-hexacosanoyloxy-2-[(4E,7E)-hexadeca-4,7-dienoyl]oxypropoxy]-hydroxyphosphoryl]oxyethyl-trimethylazanium

C50H97NO8P+ — CID 134740342

About 2-[[3-hexacosanoyloxy-2-[(4E,7E)-hexadeca-4,7-dienoyl]oxypropoxy]-hydroxyphosphoryl]oxyethyl-trimethylazanium

2-[[3-hexacosanoyloxy-2-[(4E,7E)-hexadeca-4,7-dienoyl]oxypropoxy]-hydroxyphosphoryl]oxyethyl-trimethylazanium (PubChem CID 134740342) has the molecular formula C50H97NO8P+ and a molecular weight of 871.30 g/mol. Its IUPAC name is 2-[[3-hexacosanoyloxy-2-[(4E,7E)-hexadeca-4,7-dienoyl]oxypropoxy]-hydroxyphosphoryl]oxyethyl-trimethylazanium.

Molecular Properties

• Compound Name: 2-[[3-hexacosanoyloxy-2-[(4E,7E)-hexadeca-4,7-dienoyl]oxypropoxy]-hydroxyphosphoryl]oxyethyl-trimethylazanium
• PubChem CID: 134740342
• Molecular Formula: C50H97NO8P+
• Molecular Weight: 871.30 g/mol
• Exact Mass: 870.69
• IUPAC Name: 2-[[3-hexacosanoyloxy-2-[(4E,7E)-hexadeca-4,7-dienoyl]oxypropoxy]-hydroxyphosphoryl]oxyethyl-trimethylazanium
• SMILES: CCCCCCCC/C=C/C/C=C/CCC(=O)OC(COC(=O)CCCCCCCCCCCCCCCCCCCCCCCCC)COP(=O)(O)OCC[N+](C)(C)C
• InChI: InChI=1S/C50H96NO8P/c1-6-8-10-12-14-16-18-20-21-22-23-24-25-26-27-28-29-31-32-34-36-38-40-42-49(52)56-46-48(47-58-60(54,55)57-45-44-51(3,4)5)59-50(53)43-41-39-37-35-33-30-19-17-15-13-11-9-7-2/h30,33,37,39,48H,6-29,31-32,34-36,38,40-47H2,1-5H3/p+1/b33-30+,39-37+
• InChIKey: JCAOOESBBIIISN-TXVXMTTCSA-O
• XLogP: 14.70
• TPSA: 108.36 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 46
• Heavy Atoms: 60
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	871.30
LogP ≤ 5	14.70
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'phosphor', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-[[3-hexacosanoyloxy-2-[(4E,7E)-hexadeca-4,7-dienoyl]oxypropoxy]-hydroxyphosphoryl]oxyethyl-trimethylazanium?

The IUPAC name of 2-[[3-hexacosanoyloxy-2-[(4E,7E)-hexadeca-4,7-dienoyl]oxypropoxy]-hydroxyphosphoryl]oxyethyl-trimethylazanium (CID 134740342) is 2-[[3-hexacosanoyloxy-2-[(4E,7E)-hexadeca-4,7-dienoyl]oxypropoxy]-hydroxyphosphoryl]oxyethyl-trimethylazanium.

What is the SMILES notation for 2-[[3-hexacosanoyloxy-2-[(4E,7E)-hexadeca-4,7-dienoyl]oxypropoxy]-hydroxyphosphoryl]oxyethyl-trimethylazanium?

The canonical SMILES for 2-[[3-hexacosanoyloxy-2-[(4E,7E)-hexadeca-4,7-dienoyl]oxypropoxy]-hydroxyphosphoryl]oxyethyl-trimethylazanium is CCCCCCCC/C=C/C/C=C/CCC(=O)OC(COC(=O)CCCCCCCCCCCCCCCCCCCCCCCCC)COP(=O)(O)OCC[N+](C)(C)C.

What is the InChIKey of 2-[[3-hexacosanoyloxy-2-[(4E,7E)-hexadeca-4,7-dienoyl]oxypropoxy]-hydroxyphosphoryl]oxyethyl-trimethylazanium?

The InChIKey is JCAOOESBBIIISN-TXVXMTTCSA-O. The full InChI is InChI=1S/C50H96NO8P/c1-6-8-10-12-14-16-18-20-21-22-23-24-25-26-27-28-29-31-32-34-36-38-40-42-49(52)56-46-48(47-58-60(54,55)57-45-44-51(3,4)5)59-50(53)43-41-39-37-35-33-30-19-17-15-13-11-9-7-2/h30,33,37,39,48H,6-29,31-32,34-36,38,40-47H2,1-5H3/p+1/b33-30+,39-37+.

What are the key properties of 2-[[3-hexacosanoyloxy-2-[(4E,7E)-hexadeca-4,7-dienoyl]oxypropoxy]-hydroxyphosphoryl]oxyethyl-trimethylazanium?

2-[[3-hexacosanoyloxy-2-[(4E,7E)-hexadeca-4,7-dienoyl]oxypropoxy]-hydroxyphosphoryl]oxyethyl-trimethylazanium has a molecular weight of 871.30 g/mol, XLogP of 14.70, 46 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[[3-hexacosanoyloxy-2-[(4E,7E)-hexadeca-4,7-dienoyl]oxypropoxy]-hydroxyphosphoryl]oxyethyl-trimethylazanium is sourced from PubChem (CID 134740342), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).