[3-[(15Z,18Z,21Z,24Z,27Z,30Z,33Z)-hexatriaconta-15,18,21,24,27,30,33-heptaenoyl]oxy-2-[(12Z,15Z,18Z,21Z,24Z,27Z,30Z,33Z)-hexatriaconta-12,15,18,21,24,27,30,33-octaenoyl]oxypropyl] 2-(trimethylazaniumyl)ethyl phosphate

C80H130NO8P — CID 164508065

About [3-[(15Z,18Z,21Z,24Z,27Z,30Z,33Z)-hexatriaconta-15,18,21,24,27,30,33-heptaenoyl]oxy-2-[(12Z,15Z,18Z,21Z,24Z,27Z,30Z,33Z)-hexatriaconta-12,15,18,21,24,27,30,33-octaenoyl]oxypropyl] 2-(trimethylazaniumyl)ethyl phosphate

[3-[(15Z,18Z,21Z,24Z,27Z,30Z,33Z)-hexatriaconta-15,18,21,24,27,30,33-heptaenoyl]oxy-2-[(12Z,15Z,18Z,21Z,24Z,27Z,30Z,33Z)-hexatriaconta-12,15,18,21,24,27,30,33-octaenoyl]oxypropyl] 2-(trimethylazaniumyl)ethyl phosphate (PubChem CID 164508065) has the molecular formula C80H130NO8P and a molecular weight of 1264.89 g/mol. Its IUPAC name is [3-[(15Z,18Z,21Z,24Z,27Z,30Z,33Z)-hexatriaconta-15,18,21,24,27,30,33-heptaenoyl]oxy-2-[(12Z,15Z,18Z,21Z,24Z,27Z,30Z,33Z)-hexatriaconta-12,15,18,21,24,27,30,33-octaenoyl]oxypropyl] 2-(trimethylazaniumyl)ethyl phosphate.

Molecular Properties

• Compound Name: [3-[(15Z,18Z,21Z,24Z,27Z,30Z,33Z)-hexatriaconta-15,18,21,24,27,30,33-heptaenoyl]oxy-2-[(12Z,15Z,18Z,21Z,24Z,27Z,30Z,33Z)-hexatriaconta-12,15,18,21,24,27,30,33-octaenoyl]oxypropyl] 2-(trimethylazaniumyl)ethyl phosphate
• PubChem CID: 164508065
• Molecular Formula: C80H130NO8P
• Molecular Weight: 1264.89 g/mol
• Exact Mass: 1263.95
• IUPAC Name: [3-[(15Z,18Z,21Z,24Z,27Z,30Z,33Z)-hexatriaconta-15,18,21,24,27,30,33-heptaenoyl]oxy-2-[(12Z,15Z,18Z,21Z,24Z,27Z,30Z,33Z)-hexatriaconta-12,15,18,21,24,27,30,33-octaenoyl]oxypropyl] 2-(trimethylazaniumyl)ethyl phosphate
• SMILES: CC/C=C\C/C=C\C/C=C\C/C=C\C/C=C\C/C=C\C/C=C\C/C=C\CCCCCCCCCCC(=O)OC(COC(=O)CCCCCCCCCCCCC/C=C\C/C=C\C/C=C\C/C=C\C/C=C\C/C=C\C/C=C\CC)COP(=O)([O-])OCC[N+](C)(C)C
• InChI: InChI=1S/C80H130NO8P/c1-6-8-10-12-14-16-18-20-22-24-26-28-30-32-34-36-38-40-42-44-46-48-50-52-54-56-58-60-62-64-66-68-70-72-79(82)86-76-78(77-88-90(84,85)87-75-74-81(3,4)5)89-80(83)73-71-69-67-65-63-61-59-57-55-53-51-49-47-45-43-41-39-37-35-33-31-29-27-25-23-21-19-17-15-13-11-9-7-2/h8-11,14-17,20-23,26-29,32-35,38-41,44-47,51,53,78H,6-7,12-13,18-19,24-25,30-31,36-37,42-43,48-50,52,54-77H2,1-5H3/b10-8-,11-9-,16-14-,17-15-,22-20-,23-21-,28-26-,29-27-,34-32-,35-33-,40-38-,41-39-,46-44-,47-45-,53-51-
• InChIKey: ZVDXNORDIMXZKA-ZMOAOASRSA-N
• XLogP: 22.86
• TPSA: 111.19 Ų
• H-Bond Acceptors: 8
• Rotatable Bonds: 63
• Heavy Atoms: 90
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1264.89
LogP ≤ 5	22.86
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': '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 [3-[(15Z,18Z,21Z,24Z,27Z,30Z,33Z)-hexatriaconta-15,18,21,24,27,30,33-heptaenoyl]oxy-2-[(12Z,15Z,18Z,21Z,24Z,27Z,30Z,33Z)-hexatriaconta-12,15,18,21,24,27,30,33-octaenoyl]oxypropyl] 2-(trimethylazaniumyl)ethyl phosphate?

The IUPAC name of [3-[(15Z,18Z,21Z,24Z,27Z,30Z,33Z)-hexatriaconta-15,18,21,24,27,30,33-heptaenoyl]oxy-2-[(12Z,15Z,18Z,21Z,24Z,27Z,30Z,33Z)-hexatriaconta-12,15,18,21,24,27,30,33-octaenoyl]oxypropyl] 2-(trimethylazaniumyl)ethyl phosphate (CID 164508065) is [3-[(15Z,18Z,21Z,24Z,27Z,30Z,33Z)-hexatriaconta-15,18,21,24,27,30,33-heptaenoyl]oxy-2-[(12Z,15Z,18Z,21Z,24Z,27Z,30Z,33Z)-hexatriaconta-12,15,18,21,24,27,30,33-octaenoyl]oxypropyl] 2-(trimethylazaniumyl)ethyl phosphate.

What is the SMILES notation for [3-[(15Z,18Z,21Z,24Z,27Z,30Z,33Z)-hexatriaconta-15,18,21,24,27,30,33-heptaenoyl]oxy-2-[(12Z,15Z,18Z,21Z,24Z,27Z,30Z,33Z)-hexatriaconta-12,15,18,21,24,27,30,33-octaenoyl]oxypropyl] 2-(trimethylazaniumyl)ethyl phosphate?

The canonical SMILES for [3-[(15Z,18Z,21Z,24Z,27Z,30Z,33Z)-hexatriaconta-15,18,21,24,27,30,33-heptaenoyl]oxy-2-[(12Z,15Z,18Z,21Z,24Z,27Z,30Z,33Z)-hexatriaconta-12,15,18,21,24,27,30,33-octaenoyl]oxypropyl] 2-(trimethylazaniumyl)ethyl phosphate is CC/C=C\C/C=C\C/C=C\C/C=C\C/C=C\C/C=C\C/C=C\C/C=C\CCCCCCCCCCC(=O)OC(COC(=O)CCCCCCCCCCCCC/C=C\C/C=C\C/C=C\C/C=C\C/C=C\C/C=C\C/C=C\CC)COP(=O)([O-])OCC[N+](C)(C)C.

What is the InChIKey of [3-[(15Z,18Z,21Z,24Z,27Z,30Z,33Z)-hexatriaconta-15,18,21,24,27,30,33-heptaenoyl]oxy-2-[(12Z,15Z,18Z,21Z,24Z,27Z,30Z,33Z)-hexatriaconta-12,15,18,21,24,27,30,33-octaenoyl]oxypropyl] 2-(trimethylazaniumyl)ethyl phosphate?

The InChIKey is ZVDXNORDIMXZKA-ZMOAOASRSA-N. The full InChI is InChI=1S/C80H130NO8P/c1-6-8-10-12-14-16-18-20-22-24-26-28-30-32-34-36-38-40-42-44-46-48-50-52-54-56-58-60-62-64-66-68-70-72-79(82)86-76-78(77-88-90(84,85)87-75-74-81(3,4)5)89-80(83)73-71-69-67-65-63-61-59-57-55-53-51-49-47-45-43-41-39-37-35-33-31-29-27-25-23-21-19-17-15-13-11-9-7-2/h8-11,14-17,20-23,26-29,32-35,38-41,44-47,51,53,78H,6-7,12-13,18-19,24-25,30-31,36-37,42-43,48-50,52,54-77H2,1-5H3/b10-8-,11-9-,16-14-,17-15-,22-20-,23-21-,28-26-,29-27-,34-32-,35-33-,40-38-,41-39-,46-44-,47-45-,53-51-.

What are the key properties of [3-[(15Z,18Z,21Z,24Z,27Z,30Z,33Z)-hexatriaconta-15,18,21,24,27,30,33-heptaenoyl]oxy-2-[(12Z,15Z,18Z,21Z,24Z,27Z,30Z,33Z)-hexatriaconta-12,15,18,21,24,27,30,33-octaenoyl]oxypropyl] 2-(trimethylazaniumyl)ethyl phosphate?

[3-[(15Z,18Z,21Z,24Z,27Z,30Z,33Z)-hexatriaconta-15,18,21,24,27,30,33-heptaenoyl]oxy-2-[(12Z,15Z,18Z,21Z,24Z,27Z,30Z,33Z)-hexatriaconta-12,15,18,21,24,27,30,33-octaenoyl]oxypropyl] 2-(trimethylazaniumyl)ethyl phosphate has a molecular weight of 1264.89 g/mol, XLogP of 22.86, 63 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for [3-[(15Z,18Z,21Z,24Z,27Z,30Z,33Z)-hexatriaconta-15,18,21,24,27,30,33-heptaenoyl]oxy-2-[(12Z,15Z,18Z,21Z,24Z,27Z,30Z,33Z)-hexatriaconta-12,15,18,21,24,27,30,33-octaenoyl]oxypropyl] 2-(trimethylazaniumyl)ethyl phosphate is sourced from PubChem (CID 164508065), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).