[(Z)-2-[[(12Z,15Z,18Z)-tetracosa-12,15,18-trienoyl]amino]-3-triacontanoyloxyheptadec-4-enyl] 2-(trimethylazaniumyl)ethyl phosphate

C76H145N2O7P — CID 164508718

About [(Z)-2-[[(12Z,15Z,18Z)-tetracosa-12,15,18-trienoyl]amino]-3-triacontanoyloxyheptadec-4-enyl] 2-(trimethylazaniumyl)ethyl phosphate

[(Z)-2-[[(12Z,15Z,18Z)-tetracosa-12,15,18-trienoyl]amino]-3-triacontanoyloxyheptadec-4-enyl] 2-(trimethylazaniumyl)ethyl phosphate (PubChem CID 164508718) has the molecular formula C76H145N2O7P and a molecular weight of 1229.98 g/mol. Its IUPAC name is [(Z)-2-[[(12Z,15Z,18Z)-tetracosa-12,15,18-trienoyl]amino]-3-triacontanoyloxyheptadec-4-enyl] 2-(trimethylazaniumyl)ethyl phosphate.

Molecular Properties

• Compound Name: [(Z)-2-[[(12Z,15Z,18Z)-tetracosa-12,15,18-trienoyl]amino]-3-triacontanoyloxyheptadec-4-enyl] 2-(trimethylazaniumyl)ethyl phosphate
• PubChem CID: 164508718
• Molecular Formula: C76H145N2O7P
• Molecular Weight: 1229.98 g/mol
• Exact Mass: 1229.08
• IUPAC Name: [(Z)-2-[[(12Z,15Z,18Z)-tetracosa-12,15,18-trienoyl]amino]-3-triacontanoyloxyheptadec-4-enyl] 2-(trimethylazaniumyl)ethyl phosphate
• SMILES: CCCCC/C=C\C/C=C\C/C=C\CCCCCCCCCCC(=O)NC(COP(=O)([O-])OCC[N+](C)(C)C)C(/C=C\CCCCCCCCCCCC)OC(=O)CCCCCCCCCCCCCCCCCCCCCCCCCCCCC
• InChI: InChI=1S/C76H145N2O7P/c1-7-10-13-16-19-22-25-28-30-32-34-36-37-38-39-40-41-43-45-47-49-51-54-57-60-63-66-69-76(80)85-74(67-64-61-58-55-52-27-24-21-18-15-12-9-3)73(72-84-86(81,82)83-71-70-78(4,5)6)77-75(79)68-65-62-59-56-53-50-48-46-44-42-35-33-31-29-26-23-20-17-14-11-8-2/h20,23,29,31,35,42,64,67,73-74H,7-19,21-22,24-28,30,32-34,36-41,43-63,65-66,68-72H2,1-6H3,(H-,77,79,81,82)/b23-20-,31-29-,42-35-,67-64-
• InChIKey: ZWLRSELWEUWVKG-QSFNAECBSA-N
• XLogP: 23.33
• TPSA: 113.99 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 69
• Heavy Atoms: 86
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1229.98
LogP ≤ 5	23.33
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)-2-[[(12Z,15Z,18Z)-tetracosa-12,15,18-trienoyl]amino]-3-triacontanoyloxyheptadec-4-enyl] 2-(trimethylazaniumyl)ethyl phosphate?

The IUPAC name of [(Z)-2-[[(12Z,15Z,18Z)-tetracosa-12,15,18-trienoyl]amino]-3-triacontanoyloxyheptadec-4-enyl] 2-(trimethylazaniumyl)ethyl phosphate (CID 164508718) is [(Z)-2-[[(12Z,15Z,18Z)-tetracosa-12,15,18-trienoyl]amino]-3-triacontanoyloxyheptadec-4-enyl] 2-(trimethylazaniumyl)ethyl phosphate.

What is the SMILES notation for [(Z)-2-[[(12Z,15Z,18Z)-tetracosa-12,15,18-trienoyl]amino]-3-triacontanoyloxyheptadec-4-enyl] 2-(trimethylazaniumyl)ethyl phosphate?

The canonical SMILES for [(Z)-2-[[(12Z,15Z,18Z)-tetracosa-12,15,18-trienoyl]amino]-3-triacontanoyloxyheptadec-4-enyl] 2-(trimethylazaniumyl)ethyl phosphate is CCCCC/C=C\C/C=C\C/C=C\CCCCCCCCCCC(=O)NC(COP(=O)([O-])OCC[N+](C)(C)C)C(/C=C\CCCCCCCCCCCC)OC(=O)CCCCCCCCCCCCCCCCCCCCCCCCCCCCC.

What is the InChIKey of [(Z)-2-[[(12Z,15Z,18Z)-tetracosa-12,15,18-trienoyl]amino]-3-triacontanoyloxyheptadec-4-enyl] 2-(trimethylazaniumyl)ethyl phosphate?

The InChIKey is ZWLRSELWEUWVKG-QSFNAECBSA-N. The full InChI is InChI=1S/C76H145N2O7P/c1-7-10-13-16-19-22-25-28-30-32-34-36-37-38-39-40-41-43-45-47-49-51-54-57-60-63-66-69-76(80)85-74(67-64-61-58-55-52-27-24-21-18-15-12-9-3)73(72-84-86(81,82)83-71-70-78(4,5)6)77-75(79)68-65-62-59-56-53-50-48-46-44-42-35-33-31-29-26-23-20-17-14-11-8-2/h20,23,29,31,35,42,64,67,73-74H,7-19,21-22,24-28,30,32-34,36-41,43-63,65-66,68-72H2,1-6H3,(H-,77,79,81,82)/b23-20-,31-29-,42-35-,67-64-.

What are the key properties of [(Z)-2-[[(12Z,15Z,18Z)-tetracosa-12,15,18-trienoyl]amino]-3-triacontanoyloxyheptadec-4-enyl] 2-(trimethylazaniumyl)ethyl phosphate?

[(Z)-2-[[(12Z,15Z,18Z)-tetracosa-12,15,18-trienoyl]amino]-3-triacontanoyloxyheptadec-4-enyl] 2-(trimethylazaniumyl)ethyl phosphate has a molecular weight of 1229.98 g/mol, XLogP of 23.33, 69 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for [(Z)-2-[[(12Z,15Z,18Z)-tetracosa-12,15,18-trienoyl]amino]-3-triacontanoyloxyheptadec-4-enyl] 2-(trimethylazaniumyl)ethyl phosphate is sourced from PubChem (CID 164508718), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).