2,3-bis[[(5E,7E,9E,11E,13E)-hexadeca-5,7,9,11,13-pentaenoyl]oxy]propyl 2-(trimethylazaniumyl)ethyl phosphate

C40H60NO8P — CID 134755208

About 2,3-bis[[(5E,7E,9E,11E,13E)-hexadeca-5,7,9,11,13-pentaenoyl]oxy]propyl 2-(trimethylazaniumyl)ethyl phosphate

2,3-bis[[(5E,7E,9E,11E,13E)-hexadeca-5,7,9,11,13-pentaenoyl]oxy]propyl 2-(trimethylazaniumyl)ethyl phosphate (PubChem CID 134755208) has the molecular formula C40H60NO8P and a molecular weight of 713.89 g/mol. Its IUPAC name is 2,3-bis[[(5E,7E,9E,11E,13E)-hexadeca-5,7,9,11,13-pentaenoyl]oxy]propyl 2-(trimethylazaniumyl)ethyl phosphate.

Molecular Properties

• Compound Name: 2,3-bis[[(5E,7E,9E,11E,13E)-hexadeca-5,7,9,11,13-pentaenoyl]oxy]propyl 2-(trimethylazaniumyl)ethyl phosphate
• PubChem CID: 134755208
• Molecular Formula: C40H60NO8P
• Molecular Weight: 713.89 g/mol
• Exact Mass: 713.41
• IUPAC Name: 2,3-bis[[(5E,7E,9E,11E,13E)-hexadeca-5,7,9,11,13-pentaenoyl]oxy]propyl 2-(trimethylazaniumyl)ethyl phosphate
• SMILES: CC/C=C/C=C/C=C/C=C/C=C/CCCC(=O)OCC(COP(=O)([O-])OCC[N+](C)(C)C)OC(=O)CCC/C=C/C=C/C=C/C=C/C=C/CC
• InChI: InChI=1S/C40H60NO8P/c1-6-8-10-12-14-16-18-20-22-24-26-28-30-32-39(42)46-36-38(37-48-50(44,45)47-35-34-41(3,4)5)49-40(43)33-31-29-27-25-23-21-19-17-15-13-11-9-7-2/h8-27,38H,6-7,28-37H2,1-5H3/b10-8+,11-9+,14-12+,15-13+,18-16+,19-17+,22-20+,23-21+,26-24+,27-25+
• InChIKey: OHZWZZWNPWSCOZ-MOPHSAIUSA-N
• XLogP: 8.37
• TPSA: 111.19 Ų
• H-Bond Acceptors: 8
• Rotatable Bonds: 28
• Heavy Atoms: 50
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	713.89
LogP ≤ 5	8.37
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 2,3-bis[[(5E,7E,9E,11E,13E)-hexadeca-5,7,9,11,13-pentaenoyl]oxy]propyl 2-(trimethylazaniumyl)ethyl phosphate?

The IUPAC name of 2,3-bis[[(5E,7E,9E,11E,13E)-hexadeca-5,7,9,11,13-pentaenoyl]oxy]propyl 2-(trimethylazaniumyl)ethyl phosphate (CID 134755208) is 2,3-bis[[(5E,7E,9E,11E,13E)-hexadeca-5,7,9,11,13-pentaenoyl]oxy]propyl 2-(trimethylazaniumyl)ethyl phosphate.

What is the SMILES notation for 2,3-bis[[(5E,7E,9E,11E,13E)-hexadeca-5,7,9,11,13-pentaenoyl]oxy]propyl 2-(trimethylazaniumyl)ethyl phosphate?

The canonical SMILES for 2,3-bis[[(5E,7E,9E,11E,13E)-hexadeca-5,7,9,11,13-pentaenoyl]oxy]propyl 2-(trimethylazaniumyl)ethyl phosphate is CC/C=C/C=C/C=C/C=C/C=C/CCCC(=O)OCC(COP(=O)([O-])OCC[N+](C)(C)C)OC(=O)CCC/C=C/C=C/C=C/C=C/C=C/CC.

What is the InChIKey of 2,3-bis[[(5E,7E,9E,11E,13E)-hexadeca-5,7,9,11,13-pentaenoyl]oxy]propyl 2-(trimethylazaniumyl)ethyl phosphate?

The InChIKey is OHZWZZWNPWSCOZ-MOPHSAIUSA-N. The full InChI is InChI=1S/C40H60NO8P/c1-6-8-10-12-14-16-18-20-22-24-26-28-30-32-39(42)46-36-38(37-48-50(44,45)47-35-34-41(3,4)5)49-40(43)33-31-29-27-25-23-21-19-17-15-13-11-9-7-2/h8-27,38H,6-7,28-37H2,1-5H3/b10-8+,11-9+,14-12+,15-13+,18-16+,19-17+,22-20+,23-21+,26-24+,27-25+.

What are the key properties of 2,3-bis[[(5E,7E,9E,11E,13E)-hexadeca-5,7,9,11,13-pentaenoyl]oxy]propyl 2-(trimethylazaniumyl)ethyl phosphate?

2,3-bis[[(5E,7E,9E,11E,13E)-hexadeca-5,7,9,11,13-pentaenoyl]oxy]propyl 2-(trimethylazaniumyl)ethyl phosphate has a molecular weight of 713.89 g/mol, XLogP of 8.37, 28 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 2,3-bis[[(5E,7E,9E,11E,13E)-hexadeca-5,7,9,11,13-pentaenoyl]oxy]propyl 2-(trimethylazaniumyl)ethyl phosphate is sourced from PubChem (CID 134755208), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).