[(Z)-3-[(10Z,13Z,16Z)-docosa-10,13,16-trienoyl]oxy-2-[[(Z)-tetradec-9-enoyl]amino]heptadec-4-enyl] 2-(trimethylazaniumyl)ethyl phosphate

C58H107N2O7P — CID 164507688

About [(Z)-3-[(10Z,13Z,16Z)-docosa-10,13,16-trienoyl]oxy-2-[[(Z)-tetradec-9-enoyl]amino]heptadec-4-enyl] 2-(trimethylazaniumyl)ethyl phosphate

[(Z)-3-[(10Z,13Z,16Z)-docosa-10,13,16-trienoyl]oxy-2-[[(Z)-tetradec-9-enoyl]amino]heptadec-4-enyl] 2-(trimethylazaniumyl)ethyl phosphate (PubChem CID 164507688) has the molecular formula C58H107N2O7P and a molecular weight of 975.47 g/mol. Its IUPAC name is [(Z)-3-[(10Z,13Z,16Z)-docosa-10,13,16-trienoyl]oxy-2-[[(Z)-tetradec-9-enoyl]amino]heptadec-4-enyl] 2-(trimethylazaniumyl)ethyl phosphate.

Molecular Properties

• Compound Name: [(Z)-3-[(10Z,13Z,16Z)-docosa-10,13,16-trienoyl]oxy-2-[[(Z)-tetradec-9-enoyl]amino]heptadec-4-enyl] 2-(trimethylazaniumyl)ethyl phosphate
• PubChem CID: 164507688
• Molecular Formula: C58H107N2O7P
• Molecular Weight: 975.47 g/mol
• Exact Mass: 974.78
• IUPAC Name: [(Z)-3-[(10Z,13Z,16Z)-docosa-10,13,16-trienoyl]oxy-2-[[(Z)-tetradec-9-enoyl]amino]heptadec-4-enyl] 2-(trimethylazaniumyl)ethyl phosphate
• SMILES: CCCC/C=C\CCCCCCCC(=O)NC(COP(=O)([O-])OCC[N+](C)(C)C)C(/C=C\CCCCCCCCCCCC)OC(=O)CCCCCCCC/C=C\C/C=C\C/C=C\CCCCC
• InChI: InChI=1S/C58H107N2O7P/c1-7-10-13-16-19-22-25-27-28-29-30-31-32-33-36-39-42-45-48-51-58(62)67-56(49-46-43-40-37-35-26-23-20-17-14-11-8-2)55(54-66-68(63,64)65-53-52-60(4,5)6)59-57(61)50-47-44-41-38-34-24-21-18-15-12-9-3/h18-19,21-22,27-28,30-31,46,49,55-56H,7-17,20,23-26,29,32-45,47-48,50-54H2,1-6H3,(H-,59,61,63,64)/b21-18-,22-19-,28-27-,31-30-,49-46-
• InChIKey: ZULOTAZKKVSAHJ-DJALJDEJSA-N
• XLogP: 16.08
• TPSA: 113.99 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 50
• Heavy Atoms: 68
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	975.47
LogP ≤ 5	16.08
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)-3-[(10Z,13Z,16Z)-docosa-10,13,16-trienoyl]oxy-2-[[(Z)-tetradec-9-enoyl]amino]heptadec-4-enyl] 2-(trimethylazaniumyl)ethyl phosphate?

The IUPAC name of [(Z)-3-[(10Z,13Z,16Z)-docosa-10,13,16-trienoyl]oxy-2-[[(Z)-tetradec-9-enoyl]amino]heptadec-4-enyl] 2-(trimethylazaniumyl)ethyl phosphate (CID 164507688) is [(Z)-3-[(10Z,13Z,16Z)-docosa-10,13,16-trienoyl]oxy-2-[[(Z)-tetradec-9-enoyl]amino]heptadec-4-enyl] 2-(trimethylazaniumyl)ethyl phosphate.

What is the SMILES notation for [(Z)-3-[(10Z,13Z,16Z)-docosa-10,13,16-trienoyl]oxy-2-[[(Z)-tetradec-9-enoyl]amino]heptadec-4-enyl] 2-(trimethylazaniumyl)ethyl phosphate?

The canonical SMILES for [(Z)-3-[(10Z,13Z,16Z)-docosa-10,13,16-trienoyl]oxy-2-[[(Z)-tetradec-9-enoyl]amino]heptadec-4-enyl] 2-(trimethylazaniumyl)ethyl phosphate is CCCC/C=C\CCCCCCCC(=O)NC(COP(=O)([O-])OCC[N+](C)(C)C)C(/C=C\CCCCCCCCCCCC)OC(=O)CCCCCCCC/C=C\C/C=C\C/C=C\CCCCC.

What is the InChIKey of [(Z)-3-[(10Z,13Z,16Z)-docosa-10,13,16-trienoyl]oxy-2-[[(Z)-tetradec-9-enoyl]amino]heptadec-4-enyl] 2-(trimethylazaniumyl)ethyl phosphate?

The InChIKey is ZULOTAZKKVSAHJ-DJALJDEJSA-N. The full InChI is InChI=1S/C58H107N2O7P/c1-7-10-13-16-19-22-25-27-28-29-30-31-32-33-36-39-42-45-48-51-58(62)67-56(49-46-43-40-37-35-26-23-20-17-14-11-8-2)55(54-66-68(63,64)65-53-52-60(4,5)6)59-57(61)50-47-44-41-38-34-24-21-18-15-12-9-3/h18-19,21-22,27-28,30-31,46,49,55-56H,7-17,20,23-26,29,32-45,47-48,50-54H2,1-6H3,(H-,59,61,63,64)/b21-18-,22-19-,28-27-,31-30-,49-46-.

What are the key properties of [(Z)-3-[(10Z,13Z,16Z)-docosa-10,13,16-trienoyl]oxy-2-[[(Z)-tetradec-9-enoyl]amino]heptadec-4-enyl] 2-(trimethylazaniumyl)ethyl phosphate?

[(Z)-3-[(10Z,13Z,16Z)-docosa-10,13,16-trienoyl]oxy-2-[[(Z)-tetradec-9-enoyl]amino]heptadec-4-enyl] 2-(trimethylazaniumyl)ethyl phosphate has a molecular weight of 975.47 g/mol, XLogP of 16.08, 50 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for [(Z)-3-[(10Z,13Z,16Z)-docosa-10,13,16-trienoyl]oxy-2-[[(Z)-tetradec-9-enoyl]amino]heptadec-4-enyl] 2-(trimethylazaniumyl)ethyl phosphate is sourced from PubChem (CID 164507688), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).