[2-[(5E,7E,9E,11E,13E)-hexadeca-5,7,9,11,13-pentaenoyl]oxy-3-[(14E,17E,20E)-tricosa-14,17,20-trienoyl]oxypropyl] 2-(trimethylazaniumyl)ethyl phosphate

C47H78NO8P — CID 134744095

About [2-[(5E,7E,9E,11E,13E)-hexadeca-5,7,9,11,13-pentaenoyl]oxy-3-[(14E,17E,20E)-tricosa-14,17,20-trienoyl]oxypropyl] 2-(trimethylazaniumyl)ethyl phosphate

[2-[(5E,7E,9E,11E,13E)-hexadeca-5,7,9,11,13-pentaenoyl]oxy-3-[(14E,17E,20E)-tricosa-14,17,20-trienoyl]oxypropyl] 2-(trimethylazaniumyl)ethyl phosphate (PubChem CID 134744095) has the molecular formula C47H78NO8P and a molecular weight of 816.11 g/mol. Its IUPAC name is [2-[(5E,7E,9E,11E,13E)-hexadeca-5,7,9,11,13-pentaenoyl]oxy-3-[(14E,17E,20E)-tricosa-14,17,20-trienoyl]oxypropyl] 2-(trimethylazaniumyl)ethyl phosphate.

Molecular Properties

• Compound Name: [2-[(5E,7E,9E,11E,13E)-hexadeca-5,7,9,11,13-pentaenoyl]oxy-3-[(14E,17E,20E)-tricosa-14,17,20-trienoyl]oxypropyl] 2-(trimethylazaniumyl)ethyl phosphate
• PubChem CID: 134744095
• Molecular Formula: C47H78NO8P
• Molecular Weight: 816.11 g/mol
• Exact Mass: 815.55
• IUPAC Name: [2-[(5E,7E,9E,11E,13E)-hexadeca-5,7,9,11,13-pentaenoyl]oxy-3-[(14E,17E,20E)-tricosa-14,17,20-trienoyl]oxypropyl] 2-(trimethylazaniumyl)ethyl phosphate
• SMILES: CC/C=C/C=C/C=C/C=C/C=C/CCCC(=O)OC(COC(=O)CCCCCCCCCCCC/C=C/C/C=C/C/C=C/CC)COP(=O)([O-])OCC[N+](C)(C)C
• InChI: InChI=1S/C47H78NO8P/c1-6-8-10-12-14-16-18-20-21-22-23-24-25-26-28-29-31-33-35-37-39-46(49)53-43-45(44-55-57(51,52)54-42-41-48(3,4)5)56-47(50)40-38-36-34-32-30-27-19-17-15-13-11-9-7-2/h8-11,13-17,19-21,27,30,32,34,45H,6-7,12,18,22-26,28-29,31,33,35-44H2,1-5H3/b10-8+,11-9+,15-13+,16-14+,19-17+,21-20+,30-27+,34-32+
• InChIKey: KKGRUOFCDTZTML-VIALVBFZSA-N
• XLogP: 11.55
• TPSA: 111.19 Ų
• H-Bond Acceptors: 8
• Rotatable Bonds: 37
• Heavy Atoms: 57
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	816.11
LogP ≤ 5	11.55
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-[(5E,7E,9E,11E,13E)-hexadeca-5,7,9,11,13-pentaenoyl]oxy-3-[(14E,17E,20E)-tricosa-14,17,20-trienoyl]oxypropyl] 2-(trimethylazaniumyl)ethyl phosphate?

The IUPAC name of [2-[(5E,7E,9E,11E,13E)-hexadeca-5,7,9,11,13-pentaenoyl]oxy-3-[(14E,17E,20E)-tricosa-14,17,20-trienoyl]oxypropyl] 2-(trimethylazaniumyl)ethyl phosphate (CID 134744095) is [2-[(5E,7E,9E,11E,13E)-hexadeca-5,7,9,11,13-pentaenoyl]oxy-3-[(14E,17E,20E)-tricosa-14,17,20-trienoyl]oxypropyl] 2-(trimethylazaniumyl)ethyl phosphate.

What is the SMILES notation for [2-[(5E,7E,9E,11E,13E)-hexadeca-5,7,9,11,13-pentaenoyl]oxy-3-[(14E,17E,20E)-tricosa-14,17,20-trienoyl]oxypropyl] 2-(trimethylazaniumyl)ethyl phosphate?

The canonical SMILES for [2-[(5E,7E,9E,11E,13E)-hexadeca-5,7,9,11,13-pentaenoyl]oxy-3-[(14E,17E,20E)-tricosa-14,17,20-trienoyl]oxypropyl] 2-(trimethylazaniumyl)ethyl phosphate is CC/C=C/C=C/C=C/C=C/C=C/CCCC(=O)OC(COC(=O)CCCCCCCCCCCC/C=C/C/C=C/C/C=C/CC)COP(=O)([O-])OCC[N+](C)(C)C.

What is the InChIKey of [2-[(5E,7E,9E,11E,13E)-hexadeca-5,7,9,11,13-pentaenoyl]oxy-3-[(14E,17E,20E)-tricosa-14,17,20-trienoyl]oxypropyl] 2-(trimethylazaniumyl)ethyl phosphate?

The InChIKey is KKGRUOFCDTZTML-VIALVBFZSA-N. The full InChI is InChI=1S/C47H78NO8P/c1-6-8-10-12-14-16-18-20-21-22-23-24-25-26-28-29-31-33-35-37-39-46(49)53-43-45(44-55-57(51,52)54-42-41-48(3,4)5)56-47(50)40-38-36-34-32-30-27-19-17-15-13-11-9-7-2/h8-11,13-17,19-21,27,30,32,34,45H,6-7,12,18,22-26,28-29,31,33,35-44H2,1-5H3/b10-8+,11-9+,15-13+,16-14+,19-17+,21-20+,30-27+,34-32+.

What are the key properties of [2-[(5E,7E,9E,11E,13E)-hexadeca-5,7,9,11,13-pentaenoyl]oxy-3-[(14E,17E,20E)-tricosa-14,17,20-trienoyl]oxypropyl] 2-(trimethylazaniumyl)ethyl phosphate?

[2-[(5E,7E,9E,11E,13E)-hexadeca-5,7,9,11,13-pentaenoyl]oxy-3-[(14E,17E,20E)-tricosa-14,17,20-trienoyl]oxypropyl] 2-(trimethylazaniumyl)ethyl phosphate has a molecular weight of 816.11 g/mol, XLogP of 11.55, 37 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for [2-[(5E,7E,9E,11E,13E)-hexadeca-5,7,9,11,13-pentaenoyl]oxy-3-[(14E,17E,20E)-tricosa-14,17,20-trienoyl]oxypropyl] 2-(trimethylazaniumyl)ethyl phosphate is sourced from PubChem (CID 134744095), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).