[(4E,8E,12E)-2-[[(14Z,16Z)-docosa-14,16-dienoyl]amino]-3-hydroxytricosa-4,8,12-trienyl] 2-(trimethylazaniumyl)ethyl phosphate

C50H93N2O6P — CID 138225521

About [(4E,8E,12E)-2-[[(14Z,16Z)-docosa-14,16-dienoyl]amino]-3-hydroxytricosa-4,8,12-trienyl] 2-(trimethylazaniumyl)ethyl phosphate

[(4E,8E,12E)-2-[[(14Z,16Z)-docosa-14,16-dienoyl]amino]-3-hydroxytricosa-4,8,12-trienyl] 2-(trimethylazaniumyl)ethyl phosphate (PubChem CID 138225521) has the molecular formula C50H93N2O6P and a molecular weight of 849.28 g/mol. Its IUPAC name is [(4E,8E,12E)-2-[[(14Z,16Z)-docosa-14,16-dienoyl]amino]-3-hydroxytricosa-4,8,12-trienyl] 2-(trimethylazaniumyl)ethyl phosphate.

Molecular Properties

• Compound Name: [(4E,8E,12E)-2-[[(14Z,16Z)-docosa-14,16-dienoyl]amino]-3-hydroxytricosa-4,8,12-trienyl] 2-(trimethylazaniumyl)ethyl phosphate
• PubChem CID: 138225521
• Molecular Formula: C50H93N2O6P
• Molecular Weight: 849.28 g/mol
• Exact Mass: 848.68
• IUPAC Name: [(4E,8E,12E)-2-[[(14Z,16Z)-docosa-14,16-dienoyl]amino]-3-hydroxytricosa-4,8,12-trienyl] 2-(trimethylazaniumyl)ethyl phosphate
• SMILES: CCCCC/C=C\C=C/CCCCCCCCCCCCC(=O)NC(COP(=O)([O-])OCC[N+](C)(C)C)C(O)/C=C/CC/C=C/CC/C=C/CCCCCCCCCC
• InChI: InChI=1S/C50H93N2O6P/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/h14,16,18,20,25,27,33,35,41,43,48-49,53H,6-13,15,17,19,21-24,26,28-32,34,36-40,42,44-47H2,1-5H3,(H-,51,54,55,56)/b16-14-,20-18-,27-25+,35-33+,43-41+
• InChIKey: OCSUKKSINWBTMZ-SGDUHSKSSA-N
• XLogP: 13.17
• TPSA: 107.92 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 43
• Heavy Atoms: 59
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	849.28
LogP ≤ 5	13.17
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

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': 'polyene', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [(4E,8E,12E)-2-[[(14Z,16Z)-docosa-14,16-dienoyl]amino]-3-hydroxytricosa-4,8,12-trienyl] 2-(trimethylazaniumyl)ethyl phosphate?

The IUPAC name of [(4E,8E,12E)-2-[[(14Z,16Z)-docosa-14,16-dienoyl]amino]-3-hydroxytricosa-4,8,12-trienyl] 2-(trimethylazaniumyl)ethyl phosphate (CID 138225521) is [(4E,8E,12E)-2-[[(14Z,16Z)-docosa-14,16-dienoyl]amino]-3-hydroxytricosa-4,8,12-trienyl] 2-(trimethylazaniumyl)ethyl phosphate.

What is the SMILES notation for [(4E,8E,12E)-2-[[(14Z,16Z)-docosa-14,16-dienoyl]amino]-3-hydroxytricosa-4,8,12-trienyl] 2-(trimethylazaniumyl)ethyl phosphate?

The canonical SMILES for [(4E,8E,12E)-2-[[(14Z,16Z)-docosa-14,16-dienoyl]amino]-3-hydroxytricosa-4,8,12-trienyl] 2-(trimethylazaniumyl)ethyl phosphate is CCCCC/C=C\C=C/CCCCCCCCCCCCC(=O)NC(COP(=O)([O-])OCC[N+](C)(C)C)C(O)/C=C/CC/C=C/CC/C=C/CCCCCCCCCC.

What is the InChIKey of [(4E,8E,12E)-2-[[(14Z,16Z)-docosa-14,16-dienoyl]amino]-3-hydroxytricosa-4,8,12-trienyl] 2-(trimethylazaniumyl)ethyl phosphate?

The InChIKey is OCSUKKSINWBTMZ-SGDUHSKSSA-N. The full InChI is InChI=1S/C50H93N2O6P/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/h14,16,18,20,25,27,33,35,41,43,48-49,53H,6-13,15,17,19,21-24,26,28-32,34,36-40,42,44-47H2,1-5H3,(H-,51,54,55,56)/b16-14-,20-18-,27-25+,35-33+,43-41+.

What are the key properties of [(4E,8E,12E)-2-[[(14Z,16Z)-docosa-14,16-dienoyl]amino]-3-hydroxytricosa-4,8,12-trienyl] 2-(trimethylazaniumyl)ethyl phosphate?

[(4E,8E,12E)-2-[[(14Z,16Z)-docosa-14,16-dienoyl]amino]-3-hydroxytricosa-4,8,12-trienyl] 2-(trimethylazaniumyl)ethyl phosphate has a molecular weight of 849.28 g/mol, XLogP of 13.17, 43 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for [(4E,8E,12E)-2-[[(14Z,16Z)-docosa-14,16-dienoyl]amino]-3-hydroxytricosa-4,8,12-trienyl] 2-(trimethylazaniumyl)ethyl phosphate is sourced from PubChem (CID 138225521), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).