[3-[(12Z,15Z,18Z,21Z)-tetracosa-12,15,18,21-tetraenoxy]-2-[(Z)-tetradec-9-enoyl]oxypropyl] 2-(trimethylazaniumyl)ethyl phosphate

C46H84NO7P — CID 165241081

About [3-[(12Z,15Z,18Z,21Z)-tetracosa-12,15,18,21-tetraenoxy]-2-[(Z)-tetradec-9-enoyl]oxypropyl] 2-(trimethylazaniumyl)ethyl phosphate

[3-[(12Z,15Z,18Z,21Z)-tetracosa-12,15,18,21-tetraenoxy]-2-[(Z)-tetradec-9-enoyl]oxypropyl] 2-(trimethylazaniumyl)ethyl phosphate (PubChem CID 165241081) has the molecular formula C46H84NO7P and a molecular weight of 794.15 g/mol. Its IUPAC name is [3-[(12Z,15Z,18Z,21Z)-tetracosa-12,15,18,21-tetraenoxy]-2-[(Z)-tetradec-9-enoyl]oxypropyl] 2-(trimethylazaniumyl)ethyl phosphate.

Molecular Properties

• Compound Name: [3-[(12Z,15Z,18Z,21Z)-tetracosa-12,15,18,21-tetraenoxy]-2-[(Z)-tetradec-9-enoyl]oxypropyl] 2-(trimethylazaniumyl)ethyl phosphate
• PubChem CID: 165241081
• Molecular Formula: C46H84NO7P
• Molecular Weight: 794.15 g/mol
• Exact Mass: 793.60
• IUPAC Name: [3-[(12Z,15Z,18Z,21Z)-tetracosa-12,15,18,21-tetraenoxy]-2-[(Z)-tetradec-9-enoyl]oxypropyl] 2-(trimethylazaniumyl)ethyl phosphate
• SMILES: CC/C=C\C/C=C\C/C=C\C/C=C\CCCCCCCCCCCOCC(COP(=O)([O-])OCC[N+](C)(C)C)OC(=O)CCCCCCC/C=C\CCCC
• InChI: InChI=1S/C46H84NO7P/c1-6-8-10-12-14-16-18-19-20-21-22-23-24-25-26-27-28-30-32-34-36-38-41-51-43-45(44-53-55(49,50)52-42-40-47(3,4)5)54-46(48)39-37-35-33-31-29-17-15-13-11-9-7-2/h8,10,13-16,19-20,22-23,45H,6-7,9,11-12,17-18,21,24-44H2,1-5H3/b10-8-,15-13-,16-14-,20-19-,23-22-
• InChIKey: KGAMNQWIXBPBLO-GVTKYYOSSA-N
• XLogP: 12.31
• TPSA: 94.12 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 40
• Heavy Atoms: 55
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	794.15
LogP ≤ 5	12.31
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	7

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 [3-[(12Z,15Z,18Z,21Z)-tetracosa-12,15,18,21-tetraenoxy]-2-[(Z)-tetradec-9-enoyl]oxypropyl] 2-(trimethylazaniumyl)ethyl phosphate?

The IUPAC name of [3-[(12Z,15Z,18Z,21Z)-tetracosa-12,15,18,21-tetraenoxy]-2-[(Z)-tetradec-9-enoyl]oxypropyl] 2-(trimethylazaniumyl)ethyl phosphate (CID 165241081) is [3-[(12Z,15Z,18Z,21Z)-tetracosa-12,15,18,21-tetraenoxy]-2-[(Z)-tetradec-9-enoyl]oxypropyl] 2-(trimethylazaniumyl)ethyl phosphate.

What is the SMILES notation for [3-[(12Z,15Z,18Z,21Z)-tetracosa-12,15,18,21-tetraenoxy]-2-[(Z)-tetradec-9-enoyl]oxypropyl] 2-(trimethylazaniumyl)ethyl phosphate?

The canonical SMILES for [3-[(12Z,15Z,18Z,21Z)-tetracosa-12,15,18,21-tetraenoxy]-2-[(Z)-tetradec-9-enoyl]oxypropyl] 2-(trimethylazaniumyl)ethyl phosphate is CC/C=C\C/C=C\C/C=C\C/C=C\CCCCCCCCCCCOCC(COP(=O)([O-])OCC[N+](C)(C)C)OC(=O)CCCCCCC/C=C\CCCC.

What is the InChIKey of [3-[(12Z,15Z,18Z,21Z)-tetracosa-12,15,18,21-tetraenoxy]-2-[(Z)-tetradec-9-enoyl]oxypropyl] 2-(trimethylazaniumyl)ethyl phosphate?

The InChIKey is KGAMNQWIXBPBLO-GVTKYYOSSA-N. The full InChI is InChI=1S/C46H84NO7P/c1-6-8-10-12-14-16-18-19-20-21-22-23-24-25-26-27-28-30-32-34-36-38-41-51-43-45(44-53-55(49,50)52-42-40-47(3,4)5)54-46(48)39-37-35-33-31-29-17-15-13-11-9-7-2/h8,10,13-16,19-20,22-23,45H,6-7,9,11-12,17-18,21,24-44H2,1-5H3/b10-8-,15-13-,16-14-,20-19-,23-22-.

What are the key properties of [3-[(12Z,15Z,18Z,21Z)-tetracosa-12,15,18,21-tetraenoxy]-2-[(Z)-tetradec-9-enoyl]oxypropyl] 2-(trimethylazaniumyl)ethyl phosphate?

[3-[(12Z,15Z,18Z,21Z)-tetracosa-12,15,18,21-tetraenoxy]-2-[(Z)-tetradec-9-enoyl]oxypropyl] 2-(trimethylazaniumyl)ethyl phosphate has a molecular weight of 794.15 g/mol, XLogP of 12.31, 40 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for [3-[(12Z,15Z,18Z,21Z)-tetracosa-12,15,18,21-tetraenoxy]-2-[(Z)-tetradec-9-enoyl]oxypropyl] 2-(trimethylazaniumyl)ethyl phosphate is sourced from PubChem (CID 165241081), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).