[(Z)-3-[(17Z,20Z)-hexacosa-17,20-dienoyl]oxy-2-[[(10E,12E)-octadeca-10,12-dienoyl]amino]heptadec-4-enyl] 2-(trimethylazaniumyl)ethyl phosphate

C66H123N2O7P — CID 164507019

About [(Z)-3-[(17Z,20Z)-hexacosa-17,20-dienoyl]oxy-2-[[(10E,12E)-octadeca-10,12-dienoyl]amino]heptadec-4-enyl] 2-(trimethylazaniumyl)ethyl phosphate

[(Z)-3-[(17Z,20Z)-hexacosa-17,20-dienoyl]oxy-2-[[(10E,12E)-octadeca-10,12-dienoyl]amino]heptadec-4-enyl] 2-(trimethylazaniumyl)ethyl phosphate (PubChem CID 164507019) has the molecular formula C66H123N2O7P and a molecular weight of 1087.69 g/mol. Its IUPAC name is [(Z)-3-[(17Z,20Z)-hexacosa-17,20-dienoyl]oxy-2-[[(10E,12E)-octadeca-10,12-dienoyl]amino]heptadec-4-enyl] 2-(trimethylazaniumyl)ethyl phosphate.

Molecular Properties

• Compound Name: [(Z)-3-[(17Z,20Z)-hexacosa-17,20-dienoyl]oxy-2-[[(10E,12E)-octadeca-10,12-dienoyl]amino]heptadec-4-enyl] 2-(trimethylazaniumyl)ethyl phosphate
• PubChem CID: 164507019
• Molecular Formula: C66H123N2O7P
• Molecular Weight: 1087.69 g/mol
• Exact Mass: 1086.91
• IUPAC Name: [(Z)-3-[(17Z,20Z)-hexacosa-17,20-dienoyl]oxy-2-[[(10E,12E)-octadeca-10,12-dienoyl]amino]heptadec-4-enyl] 2-(trimethylazaniumyl)ethyl phosphate
• SMILES: CCCCC/C=C\C/C=C\CCCCCCCCCCCCCCCC(=O)OC(/C=C\CCCCCCCCCCCC)C(COP(=O)([O-])OCC[N+](C)(C)C)NC(=O)CCCCCCCC/C=C/C=C/CCCCC
• InChI: InChI=1S/C66H123N2O7P/c1-7-10-13-16-19-22-25-28-30-31-32-33-34-35-36-37-39-41-44-47-50-53-56-59-66(70)75-64(57-54-51-48-45-42-27-24-21-18-15-12-9-3)63(62-74-76(71,72)73-61-60-68(4,5)6)67-65(69)58-55-52-49-46-43-40-38-29-26-23-20-17-14-11-8-2/h19-20,22-23,26,28-30,54,57,63-64H,7-18,21,24-25,27,31-53,55-56,58-62H2,1-6H3,(H-,67,69,71,72)/b22-19-,23-20+,29-26+,30-28-,57-54-
• InChIKey: ZTCFVRQGOAUNSE-NAACRGJRSA-N
• XLogP: 19.21
• TPSA: 113.99 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 58
• Heavy Atoms: 76
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1087.69
LogP ≤ 5	19.21
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': 'polyene', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [(Z)-3-[(17Z,20Z)-hexacosa-17,20-dienoyl]oxy-2-[[(10E,12E)-octadeca-10,12-dienoyl]amino]heptadec-4-enyl] 2-(trimethylazaniumyl)ethyl phosphate?

The IUPAC name of [(Z)-3-[(17Z,20Z)-hexacosa-17,20-dienoyl]oxy-2-[[(10E,12E)-octadeca-10,12-dienoyl]amino]heptadec-4-enyl] 2-(trimethylazaniumyl)ethyl phosphate (CID 164507019) is [(Z)-3-[(17Z,20Z)-hexacosa-17,20-dienoyl]oxy-2-[[(10E,12E)-octadeca-10,12-dienoyl]amino]heptadec-4-enyl] 2-(trimethylazaniumyl)ethyl phosphate.

What is the SMILES notation for [(Z)-3-[(17Z,20Z)-hexacosa-17,20-dienoyl]oxy-2-[[(10E,12E)-octadeca-10,12-dienoyl]amino]heptadec-4-enyl] 2-(trimethylazaniumyl)ethyl phosphate?

The canonical SMILES for [(Z)-3-[(17Z,20Z)-hexacosa-17,20-dienoyl]oxy-2-[[(10E,12E)-octadeca-10,12-dienoyl]amino]heptadec-4-enyl] 2-(trimethylazaniumyl)ethyl phosphate is CCCCC/C=C\C/C=C\CCCCCCCCCCCCCCCC(=O)OC(/C=C\CCCCCCCCCCCC)C(COP(=O)([O-])OCC[N+](C)(C)C)NC(=O)CCCCCCCC/C=C/C=C/CCCCC.

What is the InChIKey of [(Z)-3-[(17Z,20Z)-hexacosa-17,20-dienoyl]oxy-2-[[(10E,12E)-octadeca-10,12-dienoyl]amino]heptadec-4-enyl] 2-(trimethylazaniumyl)ethyl phosphate?

The InChIKey is ZTCFVRQGOAUNSE-NAACRGJRSA-N. The full InChI is InChI=1S/C66H123N2O7P/c1-7-10-13-16-19-22-25-28-30-31-32-33-34-35-36-37-39-41-44-47-50-53-56-59-66(70)75-64(57-54-51-48-45-42-27-24-21-18-15-12-9-3)63(62-74-76(71,72)73-61-60-68(4,5)6)67-65(69)58-55-52-49-46-43-40-38-29-26-23-20-17-14-11-8-2/h19-20,22-23,26,28-30,54,57,63-64H,7-18,21,24-25,27,31-53,55-56,58-62H2,1-6H3,(H-,67,69,71,72)/b22-19-,23-20+,29-26+,30-28-,57-54-.

What are the key properties of [(Z)-3-[(17Z,20Z)-hexacosa-17,20-dienoyl]oxy-2-[[(10E,12E)-octadeca-10,12-dienoyl]amino]heptadec-4-enyl] 2-(trimethylazaniumyl)ethyl phosphate?

[(Z)-3-[(17Z,20Z)-hexacosa-17,20-dienoyl]oxy-2-[[(10E,12E)-octadeca-10,12-dienoyl]amino]heptadec-4-enyl] 2-(trimethylazaniumyl)ethyl phosphate has a molecular weight of 1087.69 g/mol, XLogP of 19.21, 58 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for [(Z)-3-[(17Z,20Z)-hexacosa-17,20-dienoyl]oxy-2-[[(10E,12E)-octadeca-10,12-dienoyl]amino]heptadec-4-enyl] 2-(trimethylazaniumyl)ethyl phosphate is sourced from PubChem (CID 164507019), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).