[3-[(21Z,24Z,27Z,30Z,33Z,36Z,39Z)-dotetraconta-21,24,27,30,33,36,39-heptaenoyl]oxy-2-[(23Z,26Z,29Z,32Z,35Z,38Z,41Z)-tetratetraconta-23,26,29,32,35,38,41-heptaenoyl]oxypropyl] 2-(trimethylazaniumyl)ethyl phosphate

C94H160NO8P — CID 164500668

About [3-[(21Z,24Z,27Z,30Z,33Z,36Z,39Z)-dotetraconta-21,24,27,30,33,36,39-heptaenoyl]oxy-2-[(23Z,26Z,29Z,32Z,35Z,38Z,41Z)-tetratetraconta-23,26,29,32,35,38,41-heptaenoyl]oxypropyl] 2-(trimethylazaniumyl)ethyl phosphate

[3-[(21Z,24Z,27Z,30Z,33Z,36Z,39Z)-dotetraconta-21,24,27,30,33,36,39-heptaenoyl]oxy-2-[(23Z,26Z,29Z,32Z,35Z,38Z,41Z)-tetratetraconta-23,26,29,32,35,38,41-heptaenoyl]oxypropyl] 2-(trimethylazaniumyl)ethyl phosphate (PubChem CID 164500668) has the molecular formula C94H160NO8P and a molecular weight of 1463.29 g/mol. Its IUPAC name is [3-[(21Z,24Z,27Z,30Z,33Z,36Z,39Z)-dotetraconta-21,24,27,30,33,36,39-heptaenoyl]oxy-2-[(23Z,26Z,29Z,32Z,35Z,38Z,41Z)-tetratetraconta-23,26,29,32,35,38,41-heptaenoyl]oxypropyl] 2-(trimethylazaniumyl)ethyl phosphate.

Molecular Properties

• Compound Name: [3-[(21Z,24Z,27Z,30Z,33Z,36Z,39Z)-dotetraconta-21,24,27,30,33,36,39-heptaenoyl]oxy-2-[(23Z,26Z,29Z,32Z,35Z,38Z,41Z)-tetratetraconta-23,26,29,32,35,38,41-heptaenoyl]oxypropyl] 2-(trimethylazaniumyl)ethyl phosphate
• PubChem CID: 164500668
• Molecular Formula: C94H160NO8P
• Molecular Weight: 1463.29 g/mol
• Exact Mass: 1462.19
• IUPAC Name: [3-[(21Z,24Z,27Z,30Z,33Z,36Z,39Z)-dotetraconta-21,24,27,30,33,36,39-heptaenoyl]oxy-2-[(23Z,26Z,29Z,32Z,35Z,38Z,41Z)-tetratetraconta-23,26,29,32,35,38,41-heptaenoyl]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\CCCCCCCCCCCCCCCCCCCCCC(=O)OC(COC(=O)CCCCCCCCCCCCCCCCCCC/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/C94H160NO8P/c1-6-8-10-12-14-16-18-20-22-24-26-28-30-32-34-36-38-40-42-44-46-47-49-51-53-55-57-59-61-63-65-67-69-71-73-75-77-79-81-83-85-87-94(97)103-92(91-102-104(98,99)101-89-88-95(3,4)5)90-100-93(96)86-84-82-80-78-76-74-72-70-68-66-64-62-60-58-56-54-52-50-48-45-43-41-39-37-35-33-31-29-27-25-23-21-19-17-15-13-11-9-7-2/h8-11,14-17,20-23,26-29,32-35,38-41,44-46,48,92H,6-7,12-13,18-19,24-25,30-31,36-37,42-43,47,49-91H2,1-5H3/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-,48-45-
• InChIKey: ZGRSKCGMVINRLK-SWLVFHFTSA-N
• XLogP: 28.54
• TPSA: 111.19 Ų
• H-Bond Acceptors: 8
• Rotatable Bonds: 78
• Heavy Atoms: 104
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1463.29
LogP ≤ 5	28.54
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-[(21Z,24Z,27Z,30Z,33Z,36Z,39Z)-dotetraconta-21,24,27,30,33,36,39-heptaenoyl]oxy-2-[(23Z,26Z,29Z,32Z,35Z,38Z,41Z)-tetratetraconta-23,26,29,32,35,38,41-heptaenoyl]oxypropyl] 2-(trimethylazaniumyl)ethyl phosphate?

The IUPAC name of [3-[(21Z,24Z,27Z,30Z,33Z,36Z,39Z)-dotetraconta-21,24,27,30,33,36,39-heptaenoyl]oxy-2-[(23Z,26Z,29Z,32Z,35Z,38Z,41Z)-tetratetraconta-23,26,29,32,35,38,41-heptaenoyl]oxypropyl] 2-(trimethylazaniumyl)ethyl phosphate (CID 164500668) is [3-[(21Z,24Z,27Z,30Z,33Z,36Z,39Z)-dotetraconta-21,24,27,30,33,36,39-heptaenoyl]oxy-2-[(23Z,26Z,29Z,32Z,35Z,38Z,41Z)-tetratetraconta-23,26,29,32,35,38,41-heptaenoyl]oxypropyl] 2-(trimethylazaniumyl)ethyl phosphate.

What is the SMILES notation for [3-[(21Z,24Z,27Z,30Z,33Z,36Z,39Z)-dotetraconta-21,24,27,30,33,36,39-heptaenoyl]oxy-2-[(23Z,26Z,29Z,32Z,35Z,38Z,41Z)-tetratetraconta-23,26,29,32,35,38,41-heptaenoyl]oxypropyl] 2-(trimethylazaniumyl)ethyl phosphate?

The canonical SMILES for [3-[(21Z,24Z,27Z,30Z,33Z,36Z,39Z)-dotetraconta-21,24,27,30,33,36,39-heptaenoyl]oxy-2-[(23Z,26Z,29Z,32Z,35Z,38Z,41Z)-tetratetraconta-23,26,29,32,35,38,41-heptaenoyl]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\CCCCCCCCCCCCCCCCCCCCCC(=O)OC(COC(=O)CCCCCCCCCCCCCCCCCCC/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-[(21Z,24Z,27Z,30Z,33Z,36Z,39Z)-dotetraconta-21,24,27,30,33,36,39-heptaenoyl]oxy-2-[(23Z,26Z,29Z,32Z,35Z,38Z,41Z)-tetratetraconta-23,26,29,32,35,38,41-heptaenoyl]oxypropyl] 2-(trimethylazaniumyl)ethyl phosphate?

The InChIKey is ZGRSKCGMVINRLK-SWLVFHFTSA-N. The full InChI is InChI=1S/C94H160NO8P/c1-6-8-10-12-14-16-18-20-22-24-26-28-30-32-34-36-38-40-42-44-46-47-49-51-53-55-57-59-61-63-65-67-69-71-73-75-77-79-81-83-85-87-94(97)103-92(91-102-104(98,99)101-89-88-95(3,4)5)90-100-93(96)86-84-82-80-78-76-74-72-70-68-66-64-62-60-58-56-54-52-50-48-45-43-41-39-37-35-33-31-29-27-25-23-21-19-17-15-13-11-9-7-2/h8-11,14-17,20-23,26-29,32-35,38-41,44-46,48,92H,6-7,12-13,18-19,24-25,30-31,36-37,42-43,47,49-91H2,1-5H3/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-,48-45-.

What are the key properties of [3-[(21Z,24Z,27Z,30Z,33Z,36Z,39Z)-dotetraconta-21,24,27,30,33,36,39-heptaenoyl]oxy-2-[(23Z,26Z,29Z,32Z,35Z,38Z,41Z)-tetratetraconta-23,26,29,32,35,38,41-heptaenoyl]oxypropyl] 2-(trimethylazaniumyl)ethyl phosphate?

[3-[(21Z,24Z,27Z,30Z,33Z,36Z,39Z)-dotetraconta-21,24,27,30,33,36,39-heptaenoyl]oxy-2-[(23Z,26Z,29Z,32Z,35Z,38Z,41Z)-tetratetraconta-23,26,29,32,35,38,41-heptaenoyl]oxypropyl] 2-(trimethylazaniumyl)ethyl phosphate has a molecular weight of 1463.29 g/mol, XLogP of 28.54, 78 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for [3-[(21Z,24Z,27Z,30Z,33Z,36Z,39Z)-dotetraconta-21,24,27,30,33,36,39-heptaenoyl]oxy-2-[(23Z,26Z,29Z,32Z,35Z,38Z,41Z)-tetratetraconta-23,26,29,32,35,38,41-heptaenoyl]oxypropyl] 2-(trimethylazaniumyl)ethyl phosphate is sourced from PubChem (CID 164500668), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).