2-[[2-heptacosanoyloxy-3-[(9Z,12Z)-octadeca-9,12-dienoxy]propoxy]-hydroxyphosphoryl]oxyethyl-trimethylazanium

C53H105NO7P+ — CID 138144109

About 2-[[2-heptacosanoyloxy-3-[(9Z,12Z)-octadeca-9,12-dienoxy]propoxy]-hydroxyphosphoryl]oxyethyl-trimethylazanium

2-[[2-heptacosanoyloxy-3-[(9Z,12Z)-octadeca-9,12-dienoxy]propoxy]-hydroxyphosphoryl]oxyethyl-trimethylazanium (PubChem CID 138144109) has the molecular formula C53H105NO7P+ and a molecular weight of 899.40 g/mol. Its IUPAC name is 2-[[2-heptacosanoyloxy-3-[(9Z,12Z)-octadeca-9,12-dienoxy]propoxy]-hydroxyphosphoryl]oxyethyl-trimethylazanium.

Molecular Properties

• Compound Name: 2-[[2-heptacosanoyloxy-3-[(9Z,12Z)-octadeca-9,12-dienoxy]propoxy]-hydroxyphosphoryl]oxyethyl-trimethylazanium
• PubChem CID: 138144109
• Molecular Formula: C53H105NO7P+
• Molecular Weight: 899.40 g/mol
• Exact Mass: 898.76
• IUPAC Name: 2-[[2-heptacosanoyloxy-3-[(9Z,12Z)-octadeca-9,12-dienoxy]propoxy]-hydroxyphosphoryl]oxyethyl-trimethylazanium
• SMILES: CCCCC/C=C\C/C=C\CCCCCCCCOCC(COP(=O)(O)OCC[N+](C)(C)C)OC(=O)CCCCCCCCCCCCCCCCCCCCCCCCCC
• InChI: InChI=1S/C53H104NO7P/c1-6-8-10-12-14-16-18-20-22-24-25-26-27-28-29-30-31-32-34-36-38-40-42-44-46-53(55)61-52(51-60-62(56,57)59-49-47-54(3,4)5)50-58-48-45-43-41-39-37-35-33-23-21-19-17-15-13-11-9-7-2/h15,17,21,23,52H,6-14,16,18-20,22,24-51H2,1-5H3/p+1/b17-15-,23-21-
• InChIKey: DJNSBBGOEJWYPQ-IUFKAHDJSA-O
• XLogP: 16.34
• TPSA: 91.29 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 50
• Heavy Atoms: 62
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	899.40
LogP ≤ 5	16.34
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

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-[[2-heptacosanoyloxy-3-[(9Z,12Z)-octadeca-9,12-dienoxy]propoxy]-hydroxyphosphoryl]oxyethyl-trimethylazanium?

The IUPAC name of 2-[[2-heptacosanoyloxy-3-[(9Z,12Z)-octadeca-9,12-dienoxy]propoxy]-hydroxyphosphoryl]oxyethyl-trimethylazanium (CID 138144109) is 2-[[2-heptacosanoyloxy-3-[(9Z,12Z)-octadeca-9,12-dienoxy]propoxy]-hydroxyphosphoryl]oxyethyl-trimethylazanium.

What is the SMILES notation for 2-[[2-heptacosanoyloxy-3-[(9Z,12Z)-octadeca-9,12-dienoxy]propoxy]-hydroxyphosphoryl]oxyethyl-trimethylazanium?

The canonical SMILES for 2-[[2-heptacosanoyloxy-3-[(9Z,12Z)-octadeca-9,12-dienoxy]propoxy]-hydroxyphosphoryl]oxyethyl-trimethylazanium is CCCCC/C=C\C/C=C\CCCCCCCCOCC(COP(=O)(O)OCC[N+](C)(C)C)OC(=O)CCCCCCCCCCCCCCCCCCCCCCCCCC.

What is the InChIKey of 2-[[2-heptacosanoyloxy-3-[(9Z,12Z)-octadeca-9,12-dienoxy]propoxy]-hydroxyphosphoryl]oxyethyl-trimethylazanium?

The InChIKey is DJNSBBGOEJWYPQ-IUFKAHDJSA-O. The full InChI is InChI=1S/C53H104NO7P/c1-6-8-10-12-14-16-18-20-22-24-25-26-27-28-29-30-31-32-34-36-38-40-42-44-46-53(55)61-52(51-60-62(56,57)59-49-47-54(3,4)5)50-58-48-45-43-41-39-37-35-33-23-21-19-17-15-13-11-9-7-2/h15,17,21,23,52H,6-14,16,18-20,22,24-51H2,1-5H3/p+1/b17-15-,23-21-.

What are the key properties of 2-[[2-heptacosanoyloxy-3-[(9Z,12Z)-octadeca-9,12-dienoxy]propoxy]-hydroxyphosphoryl]oxyethyl-trimethylazanium?

2-[[2-heptacosanoyloxy-3-[(9Z,12Z)-octadeca-9,12-dienoxy]propoxy]-hydroxyphosphoryl]oxyethyl-trimethylazanium has a molecular weight of 899.40 g/mol, XLogP of 16.34, 50 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[[2-heptacosanoyloxy-3-[(9Z,12Z)-octadeca-9,12-dienoxy]propoxy]-hydroxyphosphoryl]oxyethyl-trimethylazanium is sourced from PubChem (CID 138144109), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).