[2-[(9E,11E,13E)-hexadeca-9,11,13-trienoyl]oxy-3-[(10E,13E,16E)-nonadeca-10,13,16-trienoyl]oxypropyl] 2-(trimethylazaniumyl)ethyl phosphate

C43H74NO8P — CID 134749746

About [2-[(9E,11E,13E)-hexadeca-9,11,13-trienoyl]oxy-3-[(10E,13E,16E)-nonadeca-10,13,16-trienoyl]oxypropyl] 2-(trimethylazaniumyl)ethyl phosphate

[2-[(9E,11E,13E)-hexadeca-9,11,13-trienoyl]oxy-3-[(10E,13E,16E)-nonadeca-10,13,16-trienoyl]oxypropyl] 2-(trimethylazaniumyl)ethyl phosphate (PubChem CID 134749746) has the molecular formula C43H74NO8P and a molecular weight of 764.04 g/mol. Its IUPAC name is [2-[(9E,11E,13E)-hexadeca-9,11,13-trienoyl]oxy-3-[(10E,13E,16E)-nonadeca-10,13,16-trienoyl]oxypropyl] 2-(trimethylazaniumyl)ethyl phosphate.

Molecular Properties

• Compound Name: [2-[(9E,11E,13E)-hexadeca-9,11,13-trienoyl]oxy-3-[(10E,13E,16E)-nonadeca-10,13,16-trienoyl]oxypropyl] 2-(trimethylazaniumyl)ethyl phosphate
• PubChem CID: 134749746
• Molecular Formula: C43H74NO8P
• Molecular Weight: 764.04 g/mol
• Exact Mass: 763.52
• IUPAC Name: [2-[(9E,11E,13E)-hexadeca-9,11,13-trienoyl]oxy-3-[(10E,13E,16E)-nonadeca-10,13,16-trienoyl]oxypropyl] 2-(trimethylazaniumyl)ethyl phosphate
• SMILES: CC/C=C/C=C/C=C/CCCCCCCC(=O)OC(COC(=O)CCCCCCCC/C=C/C/C=C/C/C=C/CC)COP(=O)([O-])OCC[N+](C)(C)C
• InChI: InChI=1S/C43H74NO8P/c1-6-8-10-12-14-16-18-20-21-22-24-25-27-29-31-33-35-42(45)49-39-41(40-51-53(47,48)50-38-37-44(3,4)5)52-43(46)36-34-32-30-28-26-23-19-17-15-13-11-9-7-2/h8-11,13-17,19-21,41H,6-7,12,18,22-40H2,1-5H3/b10-8+,11-9+,15-13+,16-14+,19-17+,21-20+
• InChIKey: MKADCODJLGZEFQ-XYMFGKSWSA-N
• XLogP: 10.44
• TPSA: 111.19 Ų
• H-Bond Acceptors: 8
• Rotatable Bonds: 35
• Heavy Atoms: 53
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	764.04
LogP ≤ 5	10.44
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': 'isolated_alkene', '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 [2-[(9E,11E,13E)-hexadeca-9,11,13-trienoyl]oxy-3-[(10E,13E,16E)-nonadeca-10,13,16-trienoyl]oxypropyl] 2-(trimethylazaniumyl)ethyl phosphate?

The IUPAC name of [2-[(9E,11E,13E)-hexadeca-9,11,13-trienoyl]oxy-3-[(10E,13E,16E)-nonadeca-10,13,16-trienoyl]oxypropyl] 2-(trimethylazaniumyl)ethyl phosphate (CID 134749746) is [2-[(9E,11E,13E)-hexadeca-9,11,13-trienoyl]oxy-3-[(10E,13E,16E)-nonadeca-10,13,16-trienoyl]oxypropyl] 2-(trimethylazaniumyl)ethyl phosphate.

What is the SMILES notation for [2-[(9E,11E,13E)-hexadeca-9,11,13-trienoyl]oxy-3-[(10E,13E,16E)-nonadeca-10,13,16-trienoyl]oxypropyl] 2-(trimethylazaniumyl)ethyl phosphate?

The canonical SMILES for [2-[(9E,11E,13E)-hexadeca-9,11,13-trienoyl]oxy-3-[(10E,13E,16E)-nonadeca-10,13,16-trienoyl]oxypropyl] 2-(trimethylazaniumyl)ethyl phosphate is CC/C=C/C=C/C=C/CCCCCCCC(=O)OC(COC(=O)CCCCCCCC/C=C/C/C=C/C/C=C/CC)COP(=O)([O-])OCC[N+](C)(C)C.

What is the InChIKey of [2-[(9E,11E,13E)-hexadeca-9,11,13-trienoyl]oxy-3-[(10E,13E,16E)-nonadeca-10,13,16-trienoyl]oxypropyl] 2-(trimethylazaniumyl)ethyl phosphate?

The InChIKey is MKADCODJLGZEFQ-XYMFGKSWSA-N. The full InChI is InChI=1S/C43H74NO8P/c1-6-8-10-12-14-16-18-20-21-22-24-25-27-29-31-33-35-42(45)49-39-41(40-51-53(47,48)50-38-37-44(3,4)5)52-43(46)36-34-32-30-28-26-23-19-17-15-13-11-9-7-2/h8-11,13-17,19-21,41H,6-7,12,18,22-40H2,1-5H3/b10-8+,11-9+,15-13+,16-14+,19-17+,21-20+.

What are the key properties of [2-[(9E,11E,13E)-hexadeca-9,11,13-trienoyl]oxy-3-[(10E,13E,16E)-nonadeca-10,13,16-trienoyl]oxypropyl] 2-(trimethylazaniumyl)ethyl phosphate?

[2-[(9E,11E,13E)-hexadeca-9,11,13-trienoyl]oxy-3-[(10E,13E,16E)-nonadeca-10,13,16-trienoyl]oxypropyl] 2-(trimethylazaniumyl)ethyl phosphate has a molecular weight of 764.04 g/mol, XLogP of 10.44, 35 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for [2-[(9E,11E,13E)-hexadeca-9,11,13-trienoyl]oxy-3-[(10E,13E,16E)-nonadeca-10,13,16-trienoyl]oxypropyl] 2-(trimethylazaniumyl)ethyl phosphate is sourced from PubChem (CID 134749746), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).