2-[[3-[(11Z,14Z)-henicosa-11,14-dienoxy]-2-[(9Z,12Z)-hexadeca-9,12-dienoyl]oxypropoxy]-hydroxyphosphoryl]oxyethyl-trimethylazanium

C45H85NO7P+ — CID 165246096

About 2-[[3-[(11Z,14Z)-henicosa-11,14-dienoxy]-2-[(9Z,12Z)-hexadeca-9,12-dienoyl]oxypropoxy]-hydroxyphosphoryl]oxyethyl-trimethylazanium

2-[[3-[(11Z,14Z)-henicosa-11,14-dienoxy]-2-[(9Z,12Z)-hexadeca-9,12-dienoyl]oxypropoxy]-hydroxyphosphoryl]oxyethyl-trimethylazanium (PubChem CID 165246096) has the molecular formula C45H85NO7P+ and a molecular weight of 783.15 g/mol. Its IUPAC name is 2-[[3-[(11Z,14Z)-henicosa-11,14-dienoxy]-2-[(9Z,12Z)-hexadeca-9,12-dienoyl]oxypropoxy]-hydroxyphosphoryl]oxyethyl-trimethylazanium.

Molecular Properties

• Compound Name: 2-[[3-[(11Z,14Z)-henicosa-11,14-dienoxy]-2-[(9Z,12Z)-hexadeca-9,12-dienoyl]oxypropoxy]-hydroxyphosphoryl]oxyethyl-trimethylazanium
• PubChem CID: 165246096
• Molecular Formula: C45H85NO7P+
• Molecular Weight: 783.15 g/mol
• Exact Mass: 782.61
• IUPAC Name: 2-[[3-[(11Z,14Z)-henicosa-11,14-dienoxy]-2-[(9Z,12Z)-hexadeca-9,12-dienoyl]oxypropoxy]-hydroxyphosphoryl]oxyethyl-trimethylazanium
• SMILES: CCC/C=C\C/C=C\CCCCCCCC(=O)OC(COCCCCCCCCCC/C=C\C/C=C\CCCCCC)COP(=O)(O)OCC[N+](C)(C)C
• InChI: InChI=1S/C45H84NO7P/c1-6-8-10-12-14-16-18-20-21-22-23-24-25-27-29-31-33-35-37-40-50-42-44(43-52-54(48,49)51-41-39-46(3,4)5)53-45(47)38-36-34-32-30-28-26-19-17-15-13-11-9-7-2/h11,13,16-19,21-22,44H,6-10,12,14-15,20,23-43H2,1-5H3/p+1/b13-11-,18-16-,19-17-,22-21-
• InChIKey: LAAFDMSGPMLIOG-UCHXSRIUSA-O
• XLogP: 12.77
• TPSA: 91.29 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 40
• Heavy Atoms: 54
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	783.15
LogP ≤ 5	12.77
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-[(11Z,14Z)-henicosa-11,14-dienoxy]-2-[(9Z,12Z)-hexadeca-9,12-dienoyl]oxypropoxy]-hydroxyphosphoryl]oxyethyl-trimethylazanium?

The IUPAC name of 2-[[3-[(11Z,14Z)-henicosa-11,14-dienoxy]-2-[(9Z,12Z)-hexadeca-9,12-dienoyl]oxypropoxy]-hydroxyphosphoryl]oxyethyl-trimethylazanium (CID 165246096) is 2-[[3-[(11Z,14Z)-henicosa-11,14-dienoxy]-2-[(9Z,12Z)-hexadeca-9,12-dienoyl]oxypropoxy]-hydroxyphosphoryl]oxyethyl-trimethylazanium.

What is the SMILES notation for 2-[[3-[(11Z,14Z)-henicosa-11,14-dienoxy]-2-[(9Z,12Z)-hexadeca-9,12-dienoyl]oxypropoxy]-hydroxyphosphoryl]oxyethyl-trimethylazanium?

The canonical SMILES for 2-[[3-[(11Z,14Z)-henicosa-11,14-dienoxy]-2-[(9Z,12Z)-hexadeca-9,12-dienoyl]oxypropoxy]-hydroxyphosphoryl]oxyethyl-trimethylazanium is CCC/C=C\C/C=C\CCCCCCCC(=O)OC(COCCCCCCCCCC/C=C\C/C=C\CCCCCC)COP(=O)(O)OCC[N+](C)(C)C.

What is the InChIKey of 2-[[3-[(11Z,14Z)-henicosa-11,14-dienoxy]-2-[(9Z,12Z)-hexadeca-9,12-dienoyl]oxypropoxy]-hydroxyphosphoryl]oxyethyl-trimethylazanium?

The InChIKey is LAAFDMSGPMLIOG-UCHXSRIUSA-O. The full InChI is InChI=1S/C45H84NO7P/c1-6-8-10-12-14-16-18-20-21-22-23-24-25-27-29-31-33-35-37-40-50-42-44(43-52-54(48,49)51-41-39-46(3,4)5)53-45(47)38-36-34-32-30-28-26-19-17-15-13-11-9-7-2/h11,13,16-19,21-22,44H,6-10,12,14-15,20,23-43H2,1-5H3/p+1/b13-11-,18-16-,19-17-,22-21-.

What are the key properties of 2-[[3-[(11Z,14Z)-henicosa-11,14-dienoxy]-2-[(9Z,12Z)-hexadeca-9,12-dienoyl]oxypropoxy]-hydroxyphosphoryl]oxyethyl-trimethylazanium?

2-[[3-[(11Z,14Z)-henicosa-11,14-dienoxy]-2-[(9Z,12Z)-hexadeca-9,12-dienoyl]oxypropoxy]-hydroxyphosphoryl]oxyethyl-trimethylazanium has a molecular weight of 783.15 g/mol, XLogP of 12.77, 40 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[[3-[(11Z,14Z)-henicosa-11,14-dienoxy]-2-[(9Z,12Z)-hexadeca-9,12-dienoyl]oxypropoxy]-hydroxyphosphoryl]oxyethyl-trimethylazanium is sourced from PubChem (CID 165246096), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).