[(E)-2-(hexacosanoylamino)-3-[(10Z,13Z,16Z,19Z,22Z,25Z)-octacosa-10,13,16,19,22,25-hexaenoyl]oxyhexadec-4-enyl] 2-(trimethylazaniumyl)ethyl phosphate

C75H137N2O7P — CID 164504870

About [(E)-2-(hexacosanoylamino)-3-[(10Z,13Z,16Z,19Z,22Z,25Z)-octacosa-10,13,16,19,22,25-hexaenoyl]oxyhexadec-4-enyl] 2-(trimethylazaniumyl)ethyl phosphate

[(E)-2-(hexacosanoylamino)-3-[(10Z,13Z,16Z,19Z,22Z,25Z)-octacosa-10,13,16,19,22,25-hexaenoyl]oxyhexadec-4-enyl] 2-(trimethylazaniumyl)ethyl phosphate (PubChem CID 164504870) has the molecular formula C75H137N2O7P and a molecular weight of 1209.90 g/mol. Its IUPAC name is [(E)-2-(hexacosanoylamino)-3-[(10Z,13Z,16Z,19Z,22Z,25Z)-octacosa-10,13,16,19,22,25-hexaenoyl]oxyhexadec-4-enyl] 2-(trimethylazaniumyl)ethyl phosphate.

Molecular Properties

• Compound Name: [(E)-2-(hexacosanoylamino)-3-[(10Z,13Z,16Z,19Z,22Z,25Z)-octacosa-10,13,16,19,22,25-hexaenoyl]oxyhexadec-4-enyl] 2-(trimethylazaniumyl)ethyl phosphate
• PubChem CID: 164504870
• Molecular Formula: C75H137N2O7P
• Molecular Weight: 1209.90 g/mol
• Exact Mass: 1209.02
• IUPAC Name: [(E)-2-(hexacosanoylamino)-3-[(10Z,13Z,16Z,19Z,22Z,25Z)-octacosa-10,13,16,19,22,25-hexaenoyl]oxyhexadec-4-enyl] 2-(trimethylazaniumyl)ethyl phosphate
• SMILES: CC/C=C\C/C=C\C/C=C\C/C=C\C/C=C\C/C=C\CCCCCCCCC(=O)OC(/C=C/CCCCCCCCCCC)C(COP(=O)([O-])OCC[N+](C)(C)C)NC(=O)CCCCCCCCCCCCCCCCCCCCCCCCC
• InChI: InChI=1S/C75H137N2O7P/c1-7-10-13-16-19-22-25-27-29-31-33-35-37-38-40-42-44-46-48-50-53-56-59-62-65-68-75(79)84-73(66-63-60-57-54-51-24-21-18-15-12-9-3)72(71-83-85(80,81)82-70-69-77(4,5)6)76-74(78)67-64-61-58-55-52-49-47-45-43-41-39-36-34-32-30-28-26-23-20-17-14-11-8-2/h10,13,19,22,27,29,33,35,38,40,44,46,63,66,72-73H,7-9,11-12,14-18,20-21,23-26,28,30-32,34,36-37,39,41-43,45,47-62,64-65,67-71H2,1-6H3,(H-,76,78,80,81)/b13-10-,22-19-,29-27-,35-33-,40-38-,46-44-,66-63+
• InChIKey: ZOVONHHHMCWAPY-OLTGCBBHSA-N
• XLogP: 22.27
• TPSA: 113.99 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 65
• Heavy Atoms: 85
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1209.90
LogP ≤ 5	22.27
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-(hexacosanoylamino)-3-[(10Z,13Z,16Z,19Z,22Z,25Z)-octacosa-10,13,16,19,22,25-hexaenoyl]oxyhexadec-4-enyl] 2-(trimethylazaniumyl)ethyl phosphate?

The IUPAC name of [(E)-2-(hexacosanoylamino)-3-[(10Z,13Z,16Z,19Z,22Z,25Z)-octacosa-10,13,16,19,22,25-hexaenoyl]oxyhexadec-4-enyl] 2-(trimethylazaniumyl)ethyl phosphate (CID 164504870) is [(E)-2-(hexacosanoylamino)-3-[(10Z,13Z,16Z,19Z,22Z,25Z)-octacosa-10,13,16,19,22,25-hexaenoyl]oxyhexadec-4-enyl] 2-(trimethylazaniumyl)ethyl phosphate.

What is the SMILES notation for [(E)-2-(hexacosanoylamino)-3-[(10Z,13Z,16Z,19Z,22Z,25Z)-octacosa-10,13,16,19,22,25-hexaenoyl]oxyhexadec-4-enyl] 2-(trimethylazaniumyl)ethyl phosphate?

The canonical SMILES for [(E)-2-(hexacosanoylamino)-3-[(10Z,13Z,16Z,19Z,22Z,25Z)-octacosa-10,13,16,19,22,25-hexaenoyl]oxyhexadec-4-enyl] 2-(trimethylazaniumyl)ethyl phosphate is CC/C=C\C/C=C\C/C=C\C/C=C\C/C=C\C/C=C\CCCCCCCCC(=O)OC(/C=C/CCCCCCCCCCC)C(COP(=O)([O-])OCC[N+](C)(C)C)NC(=O)CCCCCCCCCCCCCCCCCCCCCCCCC.

What is the InChIKey of [(E)-2-(hexacosanoylamino)-3-[(10Z,13Z,16Z,19Z,22Z,25Z)-octacosa-10,13,16,19,22,25-hexaenoyl]oxyhexadec-4-enyl] 2-(trimethylazaniumyl)ethyl phosphate?

The InChIKey is ZOVONHHHMCWAPY-OLTGCBBHSA-N. The full InChI is InChI=1S/C75H137N2O7P/c1-7-10-13-16-19-22-25-27-29-31-33-35-37-38-40-42-44-46-48-50-53-56-59-62-65-68-75(79)84-73(66-63-60-57-54-51-24-21-18-15-12-9-3)72(71-83-85(80,81)82-70-69-77(4,5)6)76-74(78)67-64-61-58-55-52-49-47-45-43-41-39-36-34-32-30-28-26-23-20-17-14-11-8-2/h10,13,19,22,27,29,33,35,38,40,44,46,63,66,72-73H,7-9,11-12,14-18,20-21,23-26,28,30-32,34,36-37,39,41-43,45,47-62,64-65,67-71H2,1-6H3,(H-,76,78,80,81)/b13-10-,22-19-,29-27-,35-33-,40-38-,46-44-,66-63+.

What are the key properties of [(E)-2-(hexacosanoylamino)-3-[(10Z,13Z,16Z,19Z,22Z,25Z)-octacosa-10,13,16,19,22,25-hexaenoyl]oxyhexadec-4-enyl] 2-(trimethylazaniumyl)ethyl phosphate?

[(E)-2-(hexacosanoylamino)-3-[(10Z,13Z,16Z,19Z,22Z,25Z)-octacosa-10,13,16,19,22,25-hexaenoyl]oxyhexadec-4-enyl] 2-(trimethylazaniumyl)ethyl phosphate has a molecular weight of 1209.90 g/mol, XLogP of 22.27, 65 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for [(E)-2-(hexacosanoylamino)-3-[(10Z,13Z,16Z,19Z,22Z,25Z)-octacosa-10,13,16,19,22,25-hexaenoyl]oxyhexadec-4-enyl] 2-(trimethylazaniumyl)ethyl phosphate is sourced from PubChem (CID 164504870), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).