[3-[(9E,11E)-henicosa-9,11-dienoyl]oxy-2-[(7E,9E,11E,13E)-hexadeca-7,9,11,13-tetraenoyl]oxypropyl] 2-(trimethylazaniumyl)ethyl phosphate

C45H78NO8P — CID 134765557

About [3-[(9E,11E)-henicosa-9,11-dienoyl]oxy-2-[(7E,9E,11E,13E)-hexadeca-7,9,11,13-tetraenoyl]oxypropyl] 2-(trimethylazaniumyl)ethyl phosphate

[3-[(9E,11E)-henicosa-9,11-dienoyl]oxy-2-[(7E,9E,11E,13E)-hexadeca-7,9,11,13-tetraenoyl]oxypropyl] 2-(trimethylazaniumyl)ethyl phosphate (PubChem CID 134765557) has the molecular formula C45H78NO8P and a molecular weight of 792.09 g/mol. Its IUPAC name is [3-[(9E,11E)-henicosa-9,11-dienoyl]oxy-2-[(7E,9E,11E,13E)-hexadeca-7,9,11,13-tetraenoyl]oxypropyl] 2-(trimethylazaniumyl)ethyl phosphate.

Molecular Properties

• Compound Name: [3-[(9E,11E)-henicosa-9,11-dienoyl]oxy-2-[(7E,9E,11E,13E)-hexadeca-7,9,11,13-tetraenoyl]oxypropyl] 2-(trimethylazaniumyl)ethyl phosphate
• PubChem CID: 134765557
• Molecular Formula: C45H78NO8P
• Molecular Weight: 792.09 g/mol
• Exact Mass: 791.55
• IUPAC Name: [3-[(9E,11E)-henicosa-9,11-dienoyl]oxy-2-[(7E,9E,11E,13E)-hexadeca-7,9,11,13-tetraenoyl]oxypropyl] 2-(trimethylazaniumyl)ethyl phosphate
• SMILES: CC/C=C/C=C/C=C/C=C/CCCCCC(=O)OC(COC(=O)CCCCCCC/C=C/C=C/CCCCCCCCC)COP(=O)([O-])OCC[N+](C)(C)C
• InChI: InChI=1S/C45H78NO8P/c1-6-8-10-12-14-16-18-20-21-22-23-24-26-27-29-31-33-35-37-44(47)51-41-43(42-53-55(49,50)52-40-39-46(3,4)5)54-45(48)38-36-34-32-30-28-25-19-17-15-13-11-9-7-2/h9,11,13,15,17,19,21-25,28,43H,6-8,10,12,14,16,18,20,26-27,29-42H2,1-5H3/b11-9+,15-13+,19-17+,22-21+,24-23+,28-25+
• InChIKey: RXPVBGHGPQHGRZ-SVGMOZMMSA-N
• XLogP: 11.22
• TPSA: 111.19 Ų
• H-Bond Acceptors: 8
• Rotatable Bonds: 37
• Heavy Atoms: 55
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	792.09
LogP ≤ 5	11.22
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'phosphor', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [3-[(9E,11E)-henicosa-9,11-dienoyl]oxy-2-[(7E,9E,11E,13E)-hexadeca-7,9,11,13-tetraenoyl]oxypropyl] 2-(trimethylazaniumyl)ethyl phosphate?

The IUPAC name of [3-[(9E,11E)-henicosa-9,11-dienoyl]oxy-2-[(7E,9E,11E,13E)-hexadeca-7,9,11,13-tetraenoyl]oxypropyl] 2-(trimethylazaniumyl)ethyl phosphate (CID 134765557) is [3-[(9E,11E)-henicosa-9,11-dienoyl]oxy-2-[(7E,9E,11E,13E)-hexadeca-7,9,11,13-tetraenoyl]oxypropyl] 2-(trimethylazaniumyl)ethyl phosphate.

What is the SMILES notation for [3-[(9E,11E)-henicosa-9,11-dienoyl]oxy-2-[(7E,9E,11E,13E)-hexadeca-7,9,11,13-tetraenoyl]oxypropyl] 2-(trimethylazaniumyl)ethyl phosphate?

The canonical SMILES for [3-[(9E,11E)-henicosa-9,11-dienoyl]oxy-2-[(7E,9E,11E,13E)-hexadeca-7,9,11,13-tetraenoyl]oxypropyl] 2-(trimethylazaniumyl)ethyl phosphate is CC/C=C/C=C/C=C/C=C/CCCCCC(=O)OC(COC(=O)CCCCCCC/C=C/C=C/CCCCCCCCC)COP(=O)([O-])OCC[N+](C)(C)C.

What is the InChIKey of [3-[(9E,11E)-henicosa-9,11-dienoyl]oxy-2-[(7E,9E,11E,13E)-hexadeca-7,9,11,13-tetraenoyl]oxypropyl] 2-(trimethylazaniumyl)ethyl phosphate?

The InChIKey is RXPVBGHGPQHGRZ-SVGMOZMMSA-N. The full InChI is InChI=1S/C45H78NO8P/c1-6-8-10-12-14-16-18-20-21-22-23-24-26-27-29-31-33-35-37-44(47)51-41-43(42-53-55(49,50)52-40-39-46(3,4)5)54-45(48)38-36-34-32-30-28-25-19-17-15-13-11-9-7-2/h9,11,13,15,17,19,21-25,28,43H,6-8,10,12,14,16,18,20,26-27,29-42H2,1-5H3/b11-9+,15-13+,19-17+,22-21+,24-23+,28-25+.

What are the key properties of [3-[(9E,11E)-henicosa-9,11-dienoyl]oxy-2-[(7E,9E,11E,13E)-hexadeca-7,9,11,13-tetraenoyl]oxypropyl] 2-(trimethylazaniumyl)ethyl phosphate?

[3-[(9E,11E)-henicosa-9,11-dienoyl]oxy-2-[(7E,9E,11E,13E)-hexadeca-7,9,11,13-tetraenoyl]oxypropyl] 2-(trimethylazaniumyl)ethyl phosphate has a molecular weight of 792.09 g/mol, XLogP of 11.22, 37 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for [3-[(9E,11E)-henicosa-9,11-dienoyl]oxy-2-[(7E,9E,11E,13E)-hexadeca-7,9,11,13-tetraenoyl]oxypropyl] 2-(trimethylazaniumyl)ethyl phosphate is sourced from PubChem (CID 134765557), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).