2-[[3-[(15Z,18Z)-hexacosa-15,18-dienoxy]-2-[(Z)-hexacos-15-enoyl]oxypropoxy]-hydroxyphosphoryl]oxyethyl-trimethylazanium

C60H117NO7P+ — CID 165245772

About 2-[[3-[(15Z,18Z)-hexacosa-15,18-dienoxy]-2-[(Z)-hexacos-15-enoyl]oxypropoxy]-hydroxyphosphoryl]oxyethyl-trimethylazanium

2-[[3-[(15Z,18Z)-hexacosa-15,18-dienoxy]-2-[(Z)-hexacos-15-enoyl]oxypropoxy]-hydroxyphosphoryl]oxyethyl-trimethylazanium (PubChem CID 165245772) has the molecular formula C60H117NO7P+ and a molecular weight of 995.57 g/mol. Its IUPAC name is 2-[[3-[(15Z,18Z)-hexacosa-15,18-dienoxy]-2-[(Z)-hexacos-15-enoyl]oxypropoxy]-hydroxyphosphoryl]oxyethyl-trimethylazanium.

Molecular Properties

• Compound Name: 2-[[3-[(15Z,18Z)-hexacosa-15,18-dienoxy]-2-[(Z)-hexacos-15-enoyl]oxypropoxy]-hydroxyphosphoryl]oxyethyl-trimethylazanium
• PubChem CID: 165245772
• Molecular Formula: C60H117NO7P+
• Molecular Weight: 995.57 g/mol
• Exact Mass: 994.86
• IUPAC Name: 2-[[3-[(15Z,18Z)-hexacosa-15,18-dienoxy]-2-[(Z)-hexacos-15-enoyl]oxypropoxy]-hydroxyphosphoryl]oxyethyl-trimethylazanium
• SMILES: CCCCCCC/C=C\C/C=C\CCCCCCCCCCCCCCOCC(COP(=O)(O)OCC[N+](C)(C)C)OC(=O)CCCCCCCCCCCCC/C=C\CCCCCCCCCC
• InChI: InChI=1S/C60H116NO7P/c1-6-8-10-12-14-16-18-20-22-24-26-28-30-32-34-36-38-40-42-44-46-48-50-52-55-65-57-59(58-67-69(63,64)66-56-54-61(3,4)5)68-60(62)53-51-49-47-45-43-41-39-37-35-33-31-29-27-25-23-21-19-17-15-13-11-9-7-2/h18,20,24-27,59H,6-17,19,21-23,28-58H2,1-5H3/p+1/b20-18-,26-24-,27-25-
• InChIKey: KYRYWEAUAOFLSY-QXEUJBJXSA-O
• XLogP: 18.85
• TPSA: 91.29 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 56
• Heavy Atoms: 69
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	995.57
LogP ≤ 5	18.85
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-[[3-[(15Z,18Z)-hexacosa-15,18-dienoxy]-2-[(Z)-hexacos-15-enoyl]oxypropoxy]-hydroxyphosphoryl]oxyethyl-trimethylazanium?

The IUPAC name of 2-[[3-[(15Z,18Z)-hexacosa-15,18-dienoxy]-2-[(Z)-hexacos-15-enoyl]oxypropoxy]-hydroxyphosphoryl]oxyethyl-trimethylazanium (CID 165245772) is 2-[[3-[(15Z,18Z)-hexacosa-15,18-dienoxy]-2-[(Z)-hexacos-15-enoyl]oxypropoxy]-hydroxyphosphoryl]oxyethyl-trimethylazanium.

What is the SMILES notation for 2-[[3-[(15Z,18Z)-hexacosa-15,18-dienoxy]-2-[(Z)-hexacos-15-enoyl]oxypropoxy]-hydroxyphosphoryl]oxyethyl-trimethylazanium?

The canonical SMILES for 2-[[3-[(15Z,18Z)-hexacosa-15,18-dienoxy]-2-[(Z)-hexacos-15-enoyl]oxypropoxy]-hydroxyphosphoryl]oxyethyl-trimethylazanium is CCCCCCC/C=C\C/C=C\CCCCCCCCCCCCCCOCC(COP(=O)(O)OCC[N+](C)(C)C)OC(=O)CCCCCCCCCCCCC/C=C\CCCCCCCCCC.

What is the InChIKey of 2-[[3-[(15Z,18Z)-hexacosa-15,18-dienoxy]-2-[(Z)-hexacos-15-enoyl]oxypropoxy]-hydroxyphosphoryl]oxyethyl-trimethylazanium?

The InChIKey is KYRYWEAUAOFLSY-QXEUJBJXSA-O. The full InChI is InChI=1S/C60H116NO7P/c1-6-8-10-12-14-16-18-20-22-24-26-28-30-32-34-36-38-40-42-44-46-48-50-52-55-65-57-59(58-67-69(63,64)66-56-54-61(3,4)5)68-60(62)53-51-49-47-45-43-41-39-37-35-33-31-29-27-25-23-21-19-17-15-13-11-9-7-2/h18,20,24-27,59H,6-17,19,21-23,28-58H2,1-5H3/p+1/b20-18-,26-24-,27-25-.

What are the key properties of 2-[[3-[(15Z,18Z)-hexacosa-15,18-dienoxy]-2-[(Z)-hexacos-15-enoyl]oxypropoxy]-hydroxyphosphoryl]oxyethyl-trimethylazanium?

2-[[3-[(15Z,18Z)-hexacosa-15,18-dienoxy]-2-[(Z)-hexacos-15-enoyl]oxypropoxy]-hydroxyphosphoryl]oxyethyl-trimethylazanium has a molecular weight of 995.57 g/mol, XLogP of 18.85, 56 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[[3-[(15Z,18Z)-hexacosa-15,18-dienoxy]-2-[(Z)-hexacos-15-enoyl]oxypropoxy]-hydroxyphosphoryl]oxyethyl-trimethylazanium is sourced from PubChem (CID 165245772), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).