[(E)-2-[[(E)-hexacos-17-enoyl]amino]-3-[(15Z,18Z)-tetracosa-15,18-dienoyl]oxyheptadec-4-enyl] 2-(trimethylazaniumyl)ethyl phosphate

C72H137N2O7P — CID 164502819

About [(E)-2-[[(E)-hexacos-17-enoyl]amino]-3-[(15Z,18Z)-tetracosa-15,18-dienoyl]oxyheptadec-4-enyl] 2-(trimethylazaniumyl)ethyl phosphate

[(E)-2-[[(E)-hexacos-17-enoyl]amino]-3-[(15Z,18Z)-tetracosa-15,18-dienoyl]oxyheptadec-4-enyl] 2-(trimethylazaniumyl)ethyl phosphate (PubChem CID 164502819) has the molecular formula C72H137N2O7P and a molecular weight of 1173.87 g/mol. Its IUPAC name is [(E)-2-[[(E)-hexacos-17-enoyl]amino]-3-[(15Z,18Z)-tetracosa-15,18-dienoyl]oxyheptadec-4-enyl] 2-(trimethylazaniumyl)ethyl phosphate.

Molecular Properties

• Compound Name: [(E)-2-[[(E)-hexacos-17-enoyl]amino]-3-[(15Z,18Z)-tetracosa-15,18-dienoyl]oxyheptadec-4-enyl] 2-(trimethylazaniumyl)ethyl phosphate
• PubChem CID: 164502819
• Molecular Formula: C72H137N2O7P
• Molecular Weight: 1173.87 g/mol
• Exact Mass: 1173.02
• IUPAC Name: [(E)-2-[[(E)-hexacos-17-enoyl]amino]-3-[(15Z,18Z)-tetracosa-15,18-dienoyl]oxyheptadec-4-enyl] 2-(trimethylazaniumyl)ethyl phosphate
• SMILES: CCCCC/C=C\C/C=C\CCCCCCCCCCCCCC(=O)OC(/C=C/CCCCCCCCCCCC)C(COP(=O)([O-])OCC[N+](C)(C)C)NC(=O)CCCCCCCCCCCCCCC/C=C/CCCCCCCC
• InChI: InChI=1S/C72H137N2O7P/c1-7-10-13-16-19-22-25-28-30-32-34-36-37-39-40-42-44-46-49-52-55-58-61-64-71(75)73-69(68-80-82(77,78)79-67-66-74(4,5)6)70(63-60-57-54-51-48-27-24-21-18-15-12-9-3)81-72(76)65-62-59-56-53-50-47-45-43-41-38-35-33-31-29-26-23-20-17-14-11-8-2/h20,23,28-31,60,63,69-70H,7-19,21-22,24-27,32-59,61-62,64-68H2,1-6H3,(H-,73,75,77,78)/b23-20-,30-28+,31-29-,63-60+
• InChIKey: ZKWJVGXWQVKVER-WGBBNAFYSA-N
• XLogP: 21.77
• TPSA: 113.99 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 65
• Heavy Atoms: 82
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1173.87
LogP ≤ 5	21.77
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 [(E)-2-[[(E)-hexacos-17-enoyl]amino]-3-[(15Z,18Z)-tetracosa-15,18-dienoyl]oxyheptadec-4-enyl] 2-(trimethylazaniumyl)ethyl phosphate?

The IUPAC name of [(E)-2-[[(E)-hexacos-17-enoyl]amino]-3-[(15Z,18Z)-tetracosa-15,18-dienoyl]oxyheptadec-4-enyl] 2-(trimethylazaniumyl)ethyl phosphate (CID 164502819) is [(E)-2-[[(E)-hexacos-17-enoyl]amino]-3-[(15Z,18Z)-tetracosa-15,18-dienoyl]oxyheptadec-4-enyl] 2-(trimethylazaniumyl)ethyl phosphate.

What is the SMILES notation for [(E)-2-[[(E)-hexacos-17-enoyl]amino]-3-[(15Z,18Z)-tetracosa-15,18-dienoyl]oxyheptadec-4-enyl] 2-(trimethylazaniumyl)ethyl phosphate?

The canonical SMILES for [(E)-2-[[(E)-hexacos-17-enoyl]amino]-3-[(15Z,18Z)-tetracosa-15,18-dienoyl]oxyheptadec-4-enyl] 2-(trimethylazaniumyl)ethyl phosphate is CCCCC/C=C\C/C=C\CCCCCCCCCCCCCC(=O)OC(/C=C/CCCCCCCCCCCC)C(COP(=O)([O-])OCC[N+](C)(C)C)NC(=O)CCCCCCCCCCCCCCC/C=C/CCCCCCCC.

What is the InChIKey of [(E)-2-[[(E)-hexacos-17-enoyl]amino]-3-[(15Z,18Z)-tetracosa-15,18-dienoyl]oxyheptadec-4-enyl] 2-(trimethylazaniumyl)ethyl phosphate?

The InChIKey is ZKWJVGXWQVKVER-WGBBNAFYSA-N. The full InChI is InChI=1S/C72H137N2O7P/c1-7-10-13-16-19-22-25-28-30-32-34-36-37-39-40-42-44-46-49-52-55-58-61-64-71(75)73-69(68-80-82(77,78)79-67-66-74(4,5)6)70(63-60-57-54-51-48-27-24-21-18-15-12-9-3)81-72(76)65-62-59-56-53-50-47-45-43-41-38-35-33-31-29-26-23-20-17-14-11-8-2/h20,23,28-31,60,63,69-70H,7-19,21-22,24-27,32-59,61-62,64-68H2,1-6H3,(H-,73,75,77,78)/b23-20-,30-28+,31-29-,63-60+.

What are the key properties of [(E)-2-[[(E)-hexacos-17-enoyl]amino]-3-[(15Z,18Z)-tetracosa-15,18-dienoyl]oxyheptadec-4-enyl] 2-(trimethylazaniumyl)ethyl phosphate?

[(E)-2-[[(E)-hexacos-17-enoyl]amino]-3-[(15Z,18Z)-tetracosa-15,18-dienoyl]oxyheptadec-4-enyl] 2-(trimethylazaniumyl)ethyl phosphate has a molecular weight of 1173.87 g/mol, XLogP of 21.77, 65 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for [(E)-2-[[(E)-hexacos-17-enoyl]amino]-3-[(15Z,18Z)-tetracosa-15,18-dienoyl]oxyheptadec-4-enyl] 2-(trimethylazaniumyl)ethyl phosphate is sourced from PubChem (CID 164502819), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).