2-[[2-[[(10Z,13Z,16Z)-docosa-10,13,16-trienoyl]amino]-3-hydroxytricosoxy]-hydroxyphosphoryl]oxyethyl-trimethylazanium

C50H98N2O6P+ — CID 164507733

About 2-[[2-[[(10Z,13Z,16Z)-docosa-10,13,16-trienoyl]amino]-3-hydroxytricosoxy]-hydroxyphosphoryl]oxyethyl-trimethylazanium

2-[[2-[[(10Z,13Z,16Z)-docosa-10,13,16-trienoyl]amino]-3-hydroxytricosoxy]-hydroxyphosphoryl]oxyethyl-trimethylazanium (PubChem CID 164507733) has the molecular formula C50H98N2O6P+ and a molecular weight of 854.32 g/mol. Its IUPAC name is 2-[[2-[[(10Z,13Z,16Z)-docosa-10,13,16-trienoyl]amino]-3-hydroxytricosoxy]-hydroxyphosphoryl]oxyethyl-trimethylazanium.

Molecular Properties

• Compound Name: 2-[[2-[[(10Z,13Z,16Z)-docosa-10,13,16-trienoyl]amino]-3-hydroxytricosoxy]-hydroxyphosphoryl]oxyethyl-trimethylazanium
• PubChem CID: 164507733
• Molecular Formula: C50H98N2O6P+
• Molecular Weight: 854.32 g/mol
• Exact Mass: 853.72
• IUPAC Name: 2-[[2-[[(10Z,13Z,16Z)-docosa-10,13,16-trienoyl]amino]-3-hydroxytricosoxy]-hydroxyphosphoryl]oxyethyl-trimethylazanium
• SMILES: CCCCC/C=C\C/C=C\C/C=C\CCCCCCCCC(=O)NC(COP(=O)(O)OCC[N+](C)(C)C)C(O)CCCCCCCCCCCCCCCCCCCC
• InChI: InChI=1S/C50H97N2O6P/c1-6-8-10-12-14-16-18-20-22-24-26-28-30-32-34-36-38-40-42-44-50(54)51-48(47-58-59(55,56)57-46-45-52(3,4)5)49(53)43-41-39-37-35-33-31-29-27-25-23-21-19-17-15-13-11-9-7-2/h14,16,20,22,26,28,48-49,53H,6-13,15,17-19,21,23-25,27,29-47H2,1-5H3,(H-,51,54,55,56)/p+1/b16-14-,22-20-,28-26-
• InChIKey: ZUNLWWSDWWJKRU-FAIHNACJSA-O
• XLogP: 14.25
• TPSA: 105.09 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 5
• Rotatable Bonds: 45
• Heavy Atoms: 59
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	854.32
LogP ≤ 5	14.25
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	5

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-[[2-[[(10Z,13Z,16Z)-docosa-10,13,16-trienoyl]amino]-3-hydroxytricosoxy]-hydroxyphosphoryl]oxyethyl-trimethylazanium?

The IUPAC name of 2-[[2-[[(10Z,13Z,16Z)-docosa-10,13,16-trienoyl]amino]-3-hydroxytricosoxy]-hydroxyphosphoryl]oxyethyl-trimethylazanium (CID 164507733) is 2-[[2-[[(10Z,13Z,16Z)-docosa-10,13,16-trienoyl]amino]-3-hydroxytricosoxy]-hydroxyphosphoryl]oxyethyl-trimethylazanium.

What is the SMILES notation for 2-[[2-[[(10Z,13Z,16Z)-docosa-10,13,16-trienoyl]amino]-3-hydroxytricosoxy]-hydroxyphosphoryl]oxyethyl-trimethylazanium?

The canonical SMILES for 2-[[2-[[(10Z,13Z,16Z)-docosa-10,13,16-trienoyl]amino]-3-hydroxytricosoxy]-hydroxyphosphoryl]oxyethyl-trimethylazanium is CCCCC/C=C\C/C=C\C/C=C\CCCCCCCCC(=O)NC(COP(=O)(O)OCC[N+](C)(C)C)C(O)CCCCCCCCCCCCCCCCCCCC.

What is the InChIKey of 2-[[2-[[(10Z,13Z,16Z)-docosa-10,13,16-trienoyl]amino]-3-hydroxytricosoxy]-hydroxyphosphoryl]oxyethyl-trimethylazanium?

The InChIKey is ZUNLWWSDWWJKRU-FAIHNACJSA-O. The full InChI is InChI=1S/C50H97N2O6P/c1-6-8-10-12-14-16-18-20-22-24-26-28-30-32-34-36-38-40-42-44-50(54)51-48(47-58-59(55,56)57-46-45-52(3,4)5)49(53)43-41-39-37-35-33-31-29-27-25-23-21-19-17-15-13-11-9-7-2/h14,16,20,22,26,28,48-49,53H,6-13,15,17-19,21,23-25,27,29-47H2,1-5H3,(H-,51,54,55,56)/p+1/b16-14-,22-20-,28-26-.

What are the key properties of 2-[[2-[[(10Z,13Z,16Z)-docosa-10,13,16-trienoyl]amino]-3-hydroxytricosoxy]-hydroxyphosphoryl]oxyethyl-trimethylazanium?

2-[[2-[[(10Z,13Z,16Z)-docosa-10,13,16-trienoyl]amino]-3-hydroxytricosoxy]-hydroxyphosphoryl]oxyethyl-trimethylazanium has a molecular weight of 854.32 g/mol, XLogP of 14.25, 45 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[[2-[[(10Z,13Z,16Z)-docosa-10,13,16-trienoyl]amino]-3-hydroxytricosoxy]-hydroxyphosphoryl]oxyethyl-trimethylazanium is sourced from PubChem (CID 164507733), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).