[(4E,8E)-3-hydroxy-2-[[(Z)-nonadec-9-enoyl]amino]octadeca-4,8-dienyl] 2-(trimethylazaniumyl)ethyl phosphate

C42H81N2O6P — CID 138220329

About [(4E,8E)-3-hydroxy-2-[[(Z)-nonadec-9-enoyl]amino]octadeca-4,8-dienyl] 2-(trimethylazaniumyl)ethyl phosphate

[(4E,8E)-3-hydroxy-2-[[(Z)-nonadec-9-enoyl]amino]octadeca-4,8-dienyl] 2-(trimethylazaniumyl)ethyl phosphate (PubChem CID 138220329) has the molecular formula C42H81N2O6P and a molecular weight of 741.09 g/mol. Its IUPAC name is [(4E,8E)-3-hydroxy-2-[[(Z)-nonadec-9-enoyl]amino]octadeca-4,8-dienyl] 2-(trimethylazaniumyl)ethyl phosphate.

Molecular Properties

• Compound Name: [(4E,8E)-3-hydroxy-2-[[(Z)-nonadec-9-enoyl]amino]octadeca-4,8-dienyl] 2-(trimethylazaniumyl)ethyl phosphate
• PubChem CID: 138220329
• Molecular Formula: C42H81N2O6P
• Molecular Weight: 741.09 g/mol
• Exact Mass: 740.58
• IUPAC Name: [(4E,8E)-3-hydroxy-2-[[(Z)-nonadec-9-enoyl]amino]octadeca-4,8-dienyl] 2-(trimethylazaniumyl)ethyl phosphate
• SMILES: CCCCCCCCC/C=C\CCCCCCCC(=O)NC(COP(=O)([O-])OCC[N+](C)(C)C)C(O)/C=C/CC/C=C/CCCCCCCCC
• InChI: InChI=1S/C42H81N2O6P/c1-6-8-10-12-14-16-18-20-21-22-24-26-28-30-32-34-36-42(46)43-40(39-50-51(47,48)49-38-37-44(3,4)5)41(45)35-33-31-29-27-25-23-19-17-15-13-11-9-7-2/h21-22,25,27,33,35,40-41,45H,6-20,23-24,26,28-32,34,36-39H2,1-5H3,(H-,43,46,47,48)/b22-21-,27-25+,35-33+
• InChIKey: NMNDROJBIGXDOC-SWIHOKPWSA-N
• XLogP: 10.50
• TPSA: 107.92 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 37
• Heavy Atoms: 51
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	741.09
LogP ≤ 5	10.50
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': 'quaternary_nitrogen_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [(4E,8E)-3-hydroxy-2-[[(Z)-nonadec-9-enoyl]amino]octadeca-4,8-dienyl] 2-(trimethylazaniumyl)ethyl phosphate?

The IUPAC name of [(4E,8E)-3-hydroxy-2-[[(Z)-nonadec-9-enoyl]amino]octadeca-4,8-dienyl] 2-(trimethylazaniumyl)ethyl phosphate (CID 138220329) is [(4E,8E)-3-hydroxy-2-[[(Z)-nonadec-9-enoyl]amino]octadeca-4,8-dienyl] 2-(trimethylazaniumyl)ethyl phosphate.

What is the SMILES notation for [(4E,8E)-3-hydroxy-2-[[(Z)-nonadec-9-enoyl]amino]octadeca-4,8-dienyl] 2-(trimethylazaniumyl)ethyl phosphate?

The canonical SMILES for [(4E,8E)-3-hydroxy-2-[[(Z)-nonadec-9-enoyl]amino]octadeca-4,8-dienyl] 2-(trimethylazaniumyl)ethyl phosphate is CCCCCCCCC/C=C\CCCCCCCC(=O)NC(COP(=O)([O-])OCC[N+](C)(C)C)C(O)/C=C/CC/C=C/CCCCCCCCC.

What is the InChIKey of [(4E,8E)-3-hydroxy-2-[[(Z)-nonadec-9-enoyl]amino]octadeca-4,8-dienyl] 2-(trimethylazaniumyl)ethyl phosphate?

The InChIKey is NMNDROJBIGXDOC-SWIHOKPWSA-N. The full InChI is InChI=1S/C42H81N2O6P/c1-6-8-10-12-14-16-18-20-21-22-24-26-28-30-32-34-36-42(46)43-40(39-50-51(47,48)49-38-37-44(3,4)5)41(45)35-33-31-29-27-25-23-19-17-15-13-11-9-7-2/h21-22,25,27,33,35,40-41,45H,6-20,23-24,26,28-32,34,36-39H2,1-5H3,(H-,43,46,47,48)/b22-21-,27-25+,35-33+.

What are the key properties of [(4E,8E)-3-hydroxy-2-[[(Z)-nonadec-9-enoyl]amino]octadeca-4,8-dienyl] 2-(trimethylazaniumyl)ethyl phosphate?

[(4E,8E)-3-hydroxy-2-[[(Z)-nonadec-9-enoyl]amino]octadeca-4,8-dienyl] 2-(trimethylazaniumyl)ethyl phosphate has a molecular weight of 741.09 g/mol, XLogP of 10.50, 37 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for [(4E,8E)-3-hydroxy-2-[[(Z)-nonadec-9-enoyl]amino]octadeca-4,8-dienyl] 2-(trimethylazaniumyl)ethyl phosphate is sourced from PubChem (CID 138220329), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).