[2-[(5Z,8Z,11Z,14Z,17Z,20Z,23Z)-hexacosa-5,8,11,14,17,20,23-heptaenoyl]oxy-3-tetratetracontanoyloxypropyl] 2-(trimethylazaniumyl)ethyl phosphate

C78H142NO8P — CID 164507446

About [2-[(5Z,8Z,11Z,14Z,17Z,20Z,23Z)-hexacosa-5,8,11,14,17,20,23-heptaenoyl]oxy-3-tetratetracontanoyloxypropyl] 2-(trimethylazaniumyl)ethyl phosphate

[2-[(5Z,8Z,11Z,14Z,17Z,20Z,23Z)-hexacosa-5,8,11,14,17,20,23-heptaenoyl]oxy-3-tetratetracontanoyloxypropyl] 2-(trimethylazaniumyl)ethyl phosphate (PubChem CID 164507446) has the molecular formula C78H142NO8P and a molecular weight of 1252.97 g/mol. Its IUPAC name is [2-[(5Z,8Z,11Z,14Z,17Z,20Z,23Z)-hexacosa-5,8,11,14,17,20,23-heptaenoyl]oxy-3-tetratetracontanoyloxypropyl] 2-(trimethylazaniumyl)ethyl phosphate.

Molecular Properties

• Compound Name: [2-[(5Z,8Z,11Z,14Z,17Z,20Z,23Z)-hexacosa-5,8,11,14,17,20,23-heptaenoyl]oxy-3-tetratetracontanoyloxypropyl] 2-(trimethylazaniumyl)ethyl phosphate
• PubChem CID: 164507446
• Molecular Formula: C78H142NO8P
• Molecular Weight: 1252.97 g/mol
• Exact Mass: 1252.05
• IUPAC Name: [2-[(5Z,8Z,11Z,14Z,17Z,20Z,23Z)-hexacosa-5,8,11,14,17,20,23-heptaenoyl]oxy-3-tetratetracontanoyloxypropyl] 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\CCCC(=O)OC(COC(=O)CCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCC)COP(=O)([O-])OCC[N+](C)(C)C
• InChI: InChI=1S/C78H142NO8P/c1-6-8-10-12-14-16-18-20-22-24-26-28-30-31-32-33-34-35-36-37-38-39-40-41-42-43-44-45-46-47-49-50-52-54-56-58-60-62-64-66-68-70-77(80)84-74-76(75-86-88(82,83)85-73-72-79(3,4)5)87-78(81)71-69-67-65-63-61-59-57-55-53-51-48-29-27-25-23-21-19-17-15-13-11-9-7-2/h9,11,15,17,21,23,27,29,51,53,57,59,63,65,76H,6-8,10,12-14,16,18-20,22,24-26,28,30-50,52,54-56,58,60-62,64,66-75H2,1-5H3/b11-9-,17-15-,23-21-,29-27-,53-51-,59-57-,65-63-
• InChIKey: ZTYZJSJNCMURLM-NRYNUTBTSA-N
• XLogP: 23.87
• TPSA: 111.19 Ų
• H-Bond Acceptors: 8
• Rotatable Bonds: 69
• Heavy Atoms: 88
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1252.97
LogP ≤ 5	23.87
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 [2-[(5Z,8Z,11Z,14Z,17Z,20Z,23Z)-hexacosa-5,8,11,14,17,20,23-heptaenoyl]oxy-3-tetratetracontanoyloxypropyl] 2-(trimethylazaniumyl)ethyl phosphate?

The IUPAC name of [2-[(5Z,8Z,11Z,14Z,17Z,20Z,23Z)-hexacosa-5,8,11,14,17,20,23-heptaenoyl]oxy-3-tetratetracontanoyloxypropyl] 2-(trimethylazaniumyl)ethyl phosphate (CID 164507446) is [2-[(5Z,8Z,11Z,14Z,17Z,20Z,23Z)-hexacosa-5,8,11,14,17,20,23-heptaenoyl]oxy-3-tetratetracontanoyloxypropyl] 2-(trimethylazaniumyl)ethyl phosphate.

What is the SMILES notation for [2-[(5Z,8Z,11Z,14Z,17Z,20Z,23Z)-hexacosa-5,8,11,14,17,20,23-heptaenoyl]oxy-3-tetratetracontanoyloxypropyl] 2-(trimethylazaniumyl)ethyl phosphate?

The canonical SMILES for [2-[(5Z,8Z,11Z,14Z,17Z,20Z,23Z)-hexacosa-5,8,11,14,17,20,23-heptaenoyl]oxy-3-tetratetracontanoyloxypropyl] 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\CCCC(=O)OC(COC(=O)CCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCC)COP(=O)([O-])OCC[N+](C)(C)C.

What is the InChIKey of [2-[(5Z,8Z,11Z,14Z,17Z,20Z,23Z)-hexacosa-5,8,11,14,17,20,23-heptaenoyl]oxy-3-tetratetracontanoyloxypropyl] 2-(trimethylazaniumyl)ethyl phosphate?

The InChIKey is ZTYZJSJNCMURLM-NRYNUTBTSA-N. The full InChI is InChI=1S/C78H142NO8P/c1-6-8-10-12-14-16-18-20-22-24-26-28-30-31-32-33-34-35-36-37-38-39-40-41-42-43-44-45-46-47-49-50-52-54-56-58-60-62-64-66-68-70-77(80)84-74-76(75-86-88(82,83)85-73-72-79(3,4)5)87-78(81)71-69-67-65-63-61-59-57-55-53-51-48-29-27-25-23-21-19-17-15-13-11-9-7-2/h9,11,15,17,21,23,27,29,51,53,57,59,63,65,76H,6-8,10,12-14,16,18-20,22,24-26,28,30-50,52,54-56,58,60-62,64,66-75H2,1-5H3/b11-9-,17-15-,23-21-,29-27-,53-51-,59-57-,65-63-.

What are the key properties of [2-[(5Z,8Z,11Z,14Z,17Z,20Z,23Z)-hexacosa-5,8,11,14,17,20,23-heptaenoyl]oxy-3-tetratetracontanoyloxypropyl] 2-(trimethylazaniumyl)ethyl phosphate?

[2-[(5Z,8Z,11Z,14Z,17Z,20Z,23Z)-hexacosa-5,8,11,14,17,20,23-heptaenoyl]oxy-3-tetratetracontanoyloxypropyl] 2-(trimethylazaniumyl)ethyl phosphate has a molecular weight of 1252.97 g/mol, XLogP of 23.87, 69 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for [2-[(5Z,8Z,11Z,14Z,17Z,20Z,23Z)-hexacosa-5,8,11,14,17,20,23-heptaenoyl]oxy-3-tetratetracontanoyloxypropyl] 2-(trimethylazaniumyl)ethyl phosphate is sourced from PubChem (CID 164507446), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).