[(Z)-3-[(E)-hexacos-17-enoyl]oxy-2-[[(10E,13E,16E)-nonadeca-10,13,16-trienoyl]amino]octadec-4-enyl] 2-(trimethylazaniumyl)ethyl phosphate

C68H127N2O7P — CID 164506512

About [(Z)-3-[(E)-hexacos-17-enoyl]oxy-2-[[(10E,13E,16E)-nonadeca-10,13,16-trienoyl]amino]octadec-4-enyl] 2-(trimethylazaniumyl)ethyl phosphate

[(Z)-3-[(E)-hexacos-17-enoyl]oxy-2-[[(10E,13E,16E)-nonadeca-10,13,16-trienoyl]amino]octadec-4-enyl] 2-(trimethylazaniumyl)ethyl phosphate (PubChem CID 164506512) has the molecular formula C68H127N2O7P and a molecular weight of 1115.74 g/mol. Its IUPAC name is [(Z)-3-[(E)-hexacos-17-enoyl]oxy-2-[[(10E,13E,16E)-nonadeca-10,13,16-trienoyl]amino]octadec-4-enyl] 2-(trimethylazaniumyl)ethyl phosphate.

Molecular Properties

• Compound Name: [(Z)-3-[(E)-hexacos-17-enoyl]oxy-2-[[(10E,13E,16E)-nonadeca-10,13,16-trienoyl]amino]octadec-4-enyl] 2-(trimethylazaniumyl)ethyl phosphate
• PubChem CID: 164506512
• Molecular Formula: C68H127N2O7P
• Molecular Weight: 1115.74 g/mol
• Exact Mass: 1114.94
• IUPAC Name: [(Z)-3-[(E)-hexacos-17-enoyl]oxy-2-[[(10E,13E,16E)-nonadeca-10,13,16-trienoyl]amino]octadec-4-enyl] 2-(trimethylazaniumyl)ethyl phosphate
• SMILES: CC/C=C/C/C=C/C/C=C/CCCCCCCCC(=O)NC(COP(=O)([O-])OCC[N+](C)(C)C)C(/C=C\CCCCCCCCCCCCC)OC(=O)CCCCCCCCCCCCCCC/C=C/CCCCCCCC
• InChI: InChI=1S/C68H127N2O7P/c1-7-10-13-16-19-22-25-28-30-32-33-34-35-36-37-38-40-43-46-49-52-55-58-61-68(72)77-66(59-56-53-50-47-44-41-27-24-21-18-15-12-9-3)65(64-76-78(73,74)75-63-62-70(4,5)6)69-67(71)60-57-54-51-48-45-42-39-31-29-26-23-20-17-14-11-8-2/h11,14,20,23,28-31,56,59,65-66H,7-10,12-13,15-19,21-22,24-27,32-55,57-58,60-64H2,1-6H3,(H-,69,71,73,74)/b14-11+,23-20+,30-28+,31-29+,59-56-
• InChIKey: ZSBSZKWMHCAFRW-KLHARQRTSA-N
• XLogP: 19.99
• TPSA: 113.99 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 60
• Heavy Atoms: 78
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1115.74
LogP ≤ 5	19.99
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

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': 'quaternary_nitrogen_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [(Z)-3-[(E)-hexacos-17-enoyl]oxy-2-[[(10E,13E,16E)-nonadeca-10,13,16-trienoyl]amino]octadec-4-enyl] 2-(trimethylazaniumyl)ethyl phosphate?

The IUPAC name of [(Z)-3-[(E)-hexacos-17-enoyl]oxy-2-[[(10E,13E,16E)-nonadeca-10,13,16-trienoyl]amino]octadec-4-enyl] 2-(trimethylazaniumyl)ethyl phosphate (CID 164506512) is [(Z)-3-[(E)-hexacos-17-enoyl]oxy-2-[[(10E,13E,16E)-nonadeca-10,13,16-trienoyl]amino]octadec-4-enyl] 2-(trimethylazaniumyl)ethyl phosphate.

What is the SMILES notation for [(Z)-3-[(E)-hexacos-17-enoyl]oxy-2-[[(10E,13E,16E)-nonadeca-10,13,16-trienoyl]amino]octadec-4-enyl] 2-(trimethylazaniumyl)ethyl phosphate?

The canonical SMILES for [(Z)-3-[(E)-hexacos-17-enoyl]oxy-2-[[(10E,13E,16E)-nonadeca-10,13,16-trienoyl]amino]octadec-4-enyl] 2-(trimethylazaniumyl)ethyl phosphate is CC/C=C/C/C=C/C/C=C/CCCCCCCCC(=O)NC(COP(=O)([O-])OCC[N+](C)(C)C)C(/C=C\CCCCCCCCCCCCC)OC(=O)CCCCCCCCCCCCCCC/C=C/CCCCCCCC.

What is the InChIKey of [(Z)-3-[(E)-hexacos-17-enoyl]oxy-2-[[(10E,13E,16E)-nonadeca-10,13,16-trienoyl]amino]octadec-4-enyl] 2-(trimethylazaniumyl)ethyl phosphate?

The InChIKey is ZSBSZKWMHCAFRW-KLHARQRTSA-N. The full InChI is InChI=1S/C68H127N2O7P/c1-7-10-13-16-19-22-25-28-30-32-33-34-35-36-37-38-40-43-46-49-52-55-58-61-68(72)77-66(59-56-53-50-47-44-41-27-24-21-18-15-12-9-3)65(64-76-78(73,74)75-63-62-70(4,5)6)69-67(71)60-57-54-51-48-45-42-39-31-29-26-23-20-17-14-11-8-2/h11,14,20,23,28-31,56,59,65-66H,7-10,12-13,15-19,21-22,24-27,32-55,57-58,60-64H2,1-6H3,(H-,69,71,73,74)/b14-11+,23-20+,30-28+,31-29+,59-56-.

What are the key properties of [(Z)-3-[(E)-hexacos-17-enoyl]oxy-2-[[(10E,13E,16E)-nonadeca-10,13,16-trienoyl]amino]octadec-4-enyl] 2-(trimethylazaniumyl)ethyl phosphate?

[(Z)-3-[(E)-hexacos-17-enoyl]oxy-2-[[(10E,13E,16E)-nonadeca-10,13,16-trienoyl]amino]octadec-4-enyl] 2-(trimethylazaniumyl)ethyl phosphate has a molecular weight of 1115.74 g/mol, XLogP of 19.99, 60 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for [(Z)-3-[(E)-hexacos-17-enoyl]oxy-2-[[(10E,13E,16E)-nonadeca-10,13,16-trienoyl]amino]octadec-4-enyl] 2-(trimethylazaniumyl)ethyl phosphate is sourced from PubChem (CID 164506512), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).