2-[[3-[(Z)-heptadec-9-enoxy]-2-[(Z)-icos-11-enoyl]oxypropoxy]-hydroxyphosphoryl]oxyethyl-trimethylazanium

C45H89NO7P+ — CID 165184108

About 2-[[3-[(Z)-heptadec-9-enoxy]-2-[(Z)-icos-11-enoyl]oxypropoxy]-hydroxyphosphoryl]oxyethyl-trimethylazanium

2-[[3-[(Z)-heptadec-9-enoxy]-2-[(Z)-icos-11-enoyl]oxypropoxy]-hydroxyphosphoryl]oxyethyl-trimethylazanium (PubChem CID 165184108) has the molecular formula C45H89NO7P+ and a molecular weight of 787.18 g/mol. Its IUPAC name is 2-[[3-[(Z)-heptadec-9-enoxy]-2-[(Z)-icos-11-enoyl]oxypropoxy]-hydroxyphosphoryl]oxyethyl-trimethylazanium.

Molecular Properties

• Compound Name: 2-[[3-[(Z)-heptadec-9-enoxy]-2-[(Z)-icos-11-enoyl]oxypropoxy]-hydroxyphosphoryl]oxyethyl-trimethylazanium
• PubChem CID: 165184108
• Molecular Formula: C45H89NO7P+
• Molecular Weight: 787.18 g/mol
• Exact Mass: 786.64
• IUPAC Name: 2-[[3-[(Z)-heptadec-9-enoxy]-2-[(Z)-icos-11-enoyl]oxypropoxy]-hydroxyphosphoryl]oxyethyl-trimethylazanium
• SMILES: CCCCCCC/C=C\CCCCCCCCOCC(COP(=O)(O)OCC[N+](C)(C)C)OC(=O)CCCCCCCCC/C=C\CCCCCCCC
• InChI: InChI=1S/C45H88NO7P/c1-6-8-10-12-14-16-18-20-22-23-24-26-28-30-32-34-36-38-45(47)53-44(43-52-54(48,49)51-41-39-46(3,4)5)42-50-40-37-35-33-31-29-27-25-21-19-17-15-13-11-9-7-2/h19-22,44H,6-18,23-43H2,1-5H3/p+1/b21-19-,22-20-
• InChIKey: ANWGTBZJTNHIKQ-WRBBJXAJSA-O
• XLogP: 13.22
• TPSA: 91.29 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 42
• Heavy Atoms: 54
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	787.18
LogP ≤ 5	13.22
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-[(Z)-heptadec-9-enoxy]-2-[(Z)-icos-11-enoyl]oxypropoxy]-hydroxyphosphoryl]oxyethyl-trimethylazanium?

The IUPAC name of 2-[[3-[(Z)-heptadec-9-enoxy]-2-[(Z)-icos-11-enoyl]oxypropoxy]-hydroxyphosphoryl]oxyethyl-trimethylazanium (CID 165184108) is 2-[[3-[(Z)-heptadec-9-enoxy]-2-[(Z)-icos-11-enoyl]oxypropoxy]-hydroxyphosphoryl]oxyethyl-trimethylazanium.

What is the SMILES notation for 2-[[3-[(Z)-heptadec-9-enoxy]-2-[(Z)-icos-11-enoyl]oxypropoxy]-hydroxyphosphoryl]oxyethyl-trimethylazanium?

The canonical SMILES for 2-[[3-[(Z)-heptadec-9-enoxy]-2-[(Z)-icos-11-enoyl]oxypropoxy]-hydroxyphosphoryl]oxyethyl-trimethylazanium is CCCCCCC/C=C\CCCCCCCCOCC(COP(=O)(O)OCC[N+](C)(C)C)OC(=O)CCCCCCCCC/C=C\CCCCCCCC.

What is the InChIKey of 2-[[3-[(Z)-heptadec-9-enoxy]-2-[(Z)-icos-11-enoyl]oxypropoxy]-hydroxyphosphoryl]oxyethyl-trimethylazanium?

The InChIKey is ANWGTBZJTNHIKQ-WRBBJXAJSA-O. The full InChI is InChI=1S/C45H88NO7P/c1-6-8-10-12-14-16-18-20-22-23-24-26-28-30-32-34-36-38-45(47)53-44(43-52-54(48,49)51-41-39-46(3,4)5)42-50-40-37-35-33-31-29-27-25-21-19-17-15-13-11-9-7-2/h19-22,44H,6-18,23-43H2,1-5H3/p+1/b21-19-,22-20-.

What are the key properties of 2-[[3-[(Z)-heptadec-9-enoxy]-2-[(Z)-icos-11-enoyl]oxypropoxy]-hydroxyphosphoryl]oxyethyl-trimethylazanium?

2-[[3-[(Z)-heptadec-9-enoxy]-2-[(Z)-icos-11-enoyl]oxypropoxy]-hydroxyphosphoryl]oxyethyl-trimethylazanium has a molecular weight of 787.18 g/mol, XLogP of 13.22, 42 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[[3-[(Z)-heptadec-9-enoxy]-2-[(Z)-icos-11-enoyl]oxypropoxy]-hydroxyphosphoryl]oxyethyl-trimethylazanium is sourced from PubChem (CID 165184108), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).