2-[[3-[(15Z,18Z)-hexacosa-15,18-dienoxy]-2-[(Z)-nonadec-9-enoyl]oxypropoxy]-hydroxyphosphoryl]oxyethyl-trimethylazanium

C53H103NO7P+ — CID 165303897

About 2-[[3-[(15Z,18Z)-hexacosa-15,18-dienoxy]-2-[(Z)-nonadec-9-enoyl]oxypropoxy]-hydroxyphosphoryl]oxyethyl-trimethylazanium

2-[[3-[(15Z,18Z)-hexacosa-15,18-dienoxy]-2-[(Z)-nonadec-9-enoyl]oxypropoxy]-hydroxyphosphoryl]oxyethyl-trimethylazanium (PubChem CID 165303897) has the molecular formula C53H103NO7P+ and a molecular weight of 897.38 g/mol. Its IUPAC name is 2-[[3-[(15Z,18Z)-hexacosa-15,18-dienoxy]-2-[(Z)-nonadec-9-enoyl]oxypropoxy]-hydroxyphosphoryl]oxyethyl-trimethylazanium.

Molecular Properties

• Compound Name: 2-[[3-[(15Z,18Z)-hexacosa-15,18-dienoxy]-2-[(Z)-nonadec-9-enoyl]oxypropoxy]-hydroxyphosphoryl]oxyethyl-trimethylazanium
• PubChem CID: 165303897
• Molecular Formula: C53H103NO7P+
• Molecular Weight: 897.38 g/mol
• Exact Mass: 896.75
• IUPAC Name: 2-[[3-[(15Z,18Z)-hexacosa-15,18-dienoxy]-2-[(Z)-nonadec-9-enoyl]oxypropoxy]-hydroxyphosphoryl]oxyethyl-trimethylazanium
• SMILES: CCCCCCC/C=C\C/C=C\CCCCCCCCCCCCCCOCC(COP(=O)(O)OCC[N+](C)(C)C)OC(=O)CCCCCCC/C=C\CCCCCCCCC
• InChI: InChI=1S/C53H102NO7P/c1-6-8-10-12-14-16-18-20-22-24-25-26-27-28-29-30-31-33-35-37-39-41-43-45-48-58-50-52(51-60-62(56,57)59-49-47-54(3,4)5)61-53(55)46-44-42-40-38-36-34-32-23-21-19-17-15-13-11-9-7-2/h18,20,23-25,32,52H,6-17,19,21-22,26-31,33-51H2,1-5H3/p+1/b20-18-,25-24-,32-23-
• InChIKey: UORXKKYFOIFVJK-ROOVTSBZSA-O
• XLogP: 16.12
• TPSA: 91.29 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 49
• Heavy Atoms: 62
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	897.38
LogP ≤ 5	16.12
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)-nonadec-9-enoyl]oxypropoxy]-hydroxyphosphoryl]oxyethyl-trimethylazanium?

The IUPAC name of 2-[[3-[(15Z,18Z)-hexacosa-15,18-dienoxy]-2-[(Z)-nonadec-9-enoyl]oxypropoxy]-hydroxyphosphoryl]oxyethyl-trimethylazanium (CID 165303897) is 2-[[3-[(15Z,18Z)-hexacosa-15,18-dienoxy]-2-[(Z)-nonadec-9-enoyl]oxypropoxy]-hydroxyphosphoryl]oxyethyl-trimethylazanium.

What is the SMILES notation for 2-[[3-[(15Z,18Z)-hexacosa-15,18-dienoxy]-2-[(Z)-nonadec-9-enoyl]oxypropoxy]-hydroxyphosphoryl]oxyethyl-trimethylazanium?

The canonical SMILES for 2-[[3-[(15Z,18Z)-hexacosa-15,18-dienoxy]-2-[(Z)-nonadec-9-enoyl]oxypropoxy]-hydroxyphosphoryl]oxyethyl-trimethylazanium is CCCCCCC/C=C\C/C=C\CCCCCCCCCCCCCCOCC(COP(=O)(O)OCC[N+](C)(C)C)OC(=O)CCCCCCC/C=C\CCCCCCCCC.

What is the InChIKey of 2-[[3-[(15Z,18Z)-hexacosa-15,18-dienoxy]-2-[(Z)-nonadec-9-enoyl]oxypropoxy]-hydroxyphosphoryl]oxyethyl-trimethylazanium?

The InChIKey is UORXKKYFOIFVJK-ROOVTSBZSA-O. The full InChI is InChI=1S/C53H102NO7P/c1-6-8-10-12-14-16-18-20-22-24-25-26-27-28-29-30-31-33-35-37-39-41-43-45-48-58-50-52(51-60-62(56,57)59-49-47-54(3,4)5)61-53(55)46-44-42-40-38-36-34-32-23-21-19-17-15-13-11-9-7-2/h18,20,23-25,32,52H,6-17,19,21-22,26-31,33-51H2,1-5H3/p+1/b20-18-,25-24-,32-23-.

What are the key properties of 2-[[3-[(15Z,18Z)-hexacosa-15,18-dienoxy]-2-[(Z)-nonadec-9-enoyl]oxypropoxy]-hydroxyphosphoryl]oxyethyl-trimethylazanium?

2-[[3-[(15Z,18Z)-hexacosa-15,18-dienoxy]-2-[(Z)-nonadec-9-enoyl]oxypropoxy]-hydroxyphosphoryl]oxyethyl-trimethylazanium has a molecular weight of 897.38 g/mol, XLogP of 16.12, 49 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)-nonadec-9-enoyl]oxypropoxy]-hydroxyphosphoryl]oxyethyl-trimethylazanium is sourced from PubChem (CID 165303897), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).