[2-[(7E,9E,11E,13E)-hexadeca-7,9,11,13-tetraenoyl]oxy-3-[(15E,18E,21E)-tetracosa-15,18,21-trienoyl]oxypropyl] 2-(trimethylazaniumyl)ethyl phosphate

C48H82NO8P — CID 134729127

About [2-[(7E,9E,11E,13E)-hexadeca-7,9,11,13-tetraenoyl]oxy-3-[(15E,18E,21E)-tetracosa-15,18,21-trienoyl]oxypropyl] 2-(trimethylazaniumyl)ethyl phosphate

[2-[(7E,9E,11E,13E)-hexadeca-7,9,11,13-tetraenoyl]oxy-3-[(15E,18E,21E)-tetracosa-15,18,21-trienoyl]oxypropyl] 2-(trimethylazaniumyl)ethyl phosphate (PubChem CID 134729127) has the molecular formula C48H82NO8P and a molecular weight of 832.16 g/mol. Its IUPAC name is [2-[(7E,9E,11E,13E)-hexadeca-7,9,11,13-tetraenoyl]oxy-3-[(15E,18E,21E)-tetracosa-15,18,21-trienoyl]oxypropyl] 2-(trimethylazaniumyl)ethyl phosphate.

Molecular Properties

• Compound Name: [2-[(7E,9E,11E,13E)-hexadeca-7,9,11,13-tetraenoyl]oxy-3-[(15E,18E,21E)-tetracosa-15,18,21-trienoyl]oxypropyl] 2-(trimethylazaniumyl)ethyl phosphate
• PubChem CID: 134729127
• Molecular Formula: C48H82NO8P
• Molecular Weight: 832.16 g/mol
• Exact Mass: 831.58
• IUPAC Name: [2-[(7E,9E,11E,13E)-hexadeca-7,9,11,13-tetraenoyl]oxy-3-[(15E,18E,21E)-tetracosa-15,18,21-trienoyl]oxypropyl] 2-(trimethylazaniumyl)ethyl phosphate
• SMILES: CC/C=C/C=C/C=C/C=C/CCCCCC(=O)OC(COC(=O)CCCCCCCCCCCCC/C=C/C/C=C/C/C=C/CC)COP(=O)([O-])OCC[N+](C)(C)C
• InChI: InChI=1S/C48H82NO8P/c1-6-8-10-12-14-16-18-20-21-22-23-24-25-26-27-29-30-32-34-36-38-40-47(50)54-44-46(45-56-58(52,53)55-43-42-49(3,4)5)57-48(51)41-39-37-35-33-31-28-19-17-15-13-11-9-7-2/h8-11,13-17,19-21,28,31,46H,6-7,12,18,22-27,29-30,32-45H2,1-5H3/b10-8+,11-9+,15-13+,16-14+,19-17+,21-20+,31-28+
• InChIKey: FEBRGOQKPOSFDU-VSEKEBAISA-N
• XLogP: 12.16
• TPSA: 111.19 Ų
• H-Bond Acceptors: 8
• Rotatable Bonds: 39
• Heavy Atoms: 58
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	832.16
LogP ≤ 5	12.16
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-[(7E,9E,11E,13E)-hexadeca-7,9,11,13-tetraenoyl]oxy-3-[(15E,18E,21E)-tetracosa-15,18,21-trienoyl]oxypropyl] 2-(trimethylazaniumyl)ethyl phosphate?

The IUPAC name of [2-[(7E,9E,11E,13E)-hexadeca-7,9,11,13-tetraenoyl]oxy-3-[(15E,18E,21E)-tetracosa-15,18,21-trienoyl]oxypropyl] 2-(trimethylazaniumyl)ethyl phosphate (CID 134729127) is [2-[(7E,9E,11E,13E)-hexadeca-7,9,11,13-tetraenoyl]oxy-3-[(15E,18E,21E)-tetracosa-15,18,21-trienoyl]oxypropyl] 2-(trimethylazaniumyl)ethyl phosphate.

What is the SMILES notation for [2-[(7E,9E,11E,13E)-hexadeca-7,9,11,13-tetraenoyl]oxy-3-[(15E,18E,21E)-tetracosa-15,18,21-trienoyl]oxypropyl] 2-(trimethylazaniumyl)ethyl phosphate?

The canonical SMILES for [2-[(7E,9E,11E,13E)-hexadeca-7,9,11,13-tetraenoyl]oxy-3-[(15E,18E,21E)-tetracosa-15,18,21-trienoyl]oxypropyl] 2-(trimethylazaniumyl)ethyl phosphate is CC/C=C/C=C/C=C/C=C/CCCCCC(=O)OC(COC(=O)CCCCCCCCCCCCC/C=C/C/C=C/C/C=C/CC)COP(=O)([O-])OCC[N+](C)(C)C.

What is the InChIKey of [2-[(7E,9E,11E,13E)-hexadeca-7,9,11,13-tetraenoyl]oxy-3-[(15E,18E,21E)-tetracosa-15,18,21-trienoyl]oxypropyl] 2-(trimethylazaniumyl)ethyl phosphate?

The InChIKey is FEBRGOQKPOSFDU-VSEKEBAISA-N. The full InChI is InChI=1S/C48H82NO8P/c1-6-8-10-12-14-16-18-20-21-22-23-24-25-26-27-29-30-32-34-36-38-40-47(50)54-44-46(45-56-58(52,53)55-43-42-49(3,4)5)57-48(51)41-39-37-35-33-31-28-19-17-15-13-11-9-7-2/h8-11,13-17,19-21,28,31,46H,6-7,12,18,22-27,29-30,32-45H2,1-5H3/b10-8+,11-9+,15-13+,16-14+,19-17+,21-20+,31-28+.

What are the key properties of [2-[(7E,9E,11E,13E)-hexadeca-7,9,11,13-tetraenoyl]oxy-3-[(15E,18E,21E)-tetracosa-15,18,21-trienoyl]oxypropyl] 2-(trimethylazaniumyl)ethyl phosphate?

[2-[(7E,9E,11E,13E)-hexadeca-7,9,11,13-tetraenoyl]oxy-3-[(15E,18E,21E)-tetracosa-15,18,21-trienoyl]oxypropyl] 2-(trimethylazaniumyl)ethyl phosphate has a molecular weight of 832.16 g/mol, XLogP of 12.16, 39 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for [2-[(7E,9E,11E,13E)-hexadeca-7,9,11,13-tetraenoyl]oxy-3-[(15E,18E,21E)-tetracosa-15,18,21-trienoyl]oxypropyl] 2-(trimethylazaniumyl)ethyl phosphate is sourced from PubChem (CID 134729127), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).