[(E)-2-[[(4Z,7Z)-hexadeca-4,7-dienoyl]amino]-3-hydroxytetracos-4-enyl] 2-(trimethylazaniumyl)ethyl phosphate

C45H87N2O6P — CID 138127771

About [(E)-2-[[(4Z,7Z)-hexadeca-4,7-dienoyl]amino]-3-hydroxytetracos-4-enyl] 2-(trimethylazaniumyl)ethyl phosphate

[(E)-2-[[(4Z,7Z)-hexadeca-4,7-dienoyl]amino]-3-hydroxytetracos-4-enyl] 2-(trimethylazaniumyl)ethyl phosphate (PubChem CID 138127771) has the molecular formula C45H87N2O6P and a molecular weight of 783.17 g/mol. Its IUPAC name is [(E)-2-[[(4Z,7Z)-hexadeca-4,7-dienoyl]amino]-3-hydroxytetracos-4-enyl] 2-(trimethylazaniumyl)ethyl phosphate.

Molecular Properties

• Compound Name: [(E)-2-[[(4Z,7Z)-hexadeca-4,7-dienoyl]amino]-3-hydroxytetracos-4-enyl] 2-(trimethylazaniumyl)ethyl phosphate
• PubChem CID: 138127771
• Molecular Formula: C45H87N2O6P
• Molecular Weight: 783.17 g/mol
• Exact Mass: 782.63
• IUPAC Name: [(E)-2-[[(4Z,7Z)-hexadeca-4,7-dienoyl]amino]-3-hydroxytetracos-4-enyl] 2-(trimethylazaniumyl)ethyl phosphate
• SMILES: CCCCCCCC/C=C\C/C=C\CCC(=O)NC(COP(=O)([O-])OCC[N+](C)(C)C)C(O)/C=C/CCCCCCCCCCCCCCCCCCC
• InChI: InChI=1S/C45H87N2O6P/c1-6-8-10-12-14-16-18-20-21-22-23-24-25-27-28-30-32-34-36-38-44(48)43(42-53-54(50,51)52-41-40-47(3,4)5)46-45(49)39-37-35-33-31-29-26-19-17-15-13-11-9-7-2/h26,29,33,35-36,38,43-44,48H,6-25,27-28,30-32,34,37,39-42H2,1-5H3,(H-,46,49,50,51)/b29-26-,35-33-,38-36+
• InChIKey: BLIRYHNBPLHARC-SCGYPDRBSA-N
• XLogP: 11.67
• TPSA: 107.92 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 40
• Heavy Atoms: 54
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	783.17
LogP ≤ 5	11.67
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 [(E)-2-[[(4Z,7Z)-hexadeca-4,7-dienoyl]amino]-3-hydroxytetracos-4-enyl] 2-(trimethylazaniumyl)ethyl phosphate?

The IUPAC name of [(E)-2-[[(4Z,7Z)-hexadeca-4,7-dienoyl]amino]-3-hydroxytetracos-4-enyl] 2-(trimethylazaniumyl)ethyl phosphate (CID 138127771) is [(E)-2-[[(4Z,7Z)-hexadeca-4,7-dienoyl]amino]-3-hydroxytetracos-4-enyl] 2-(trimethylazaniumyl)ethyl phosphate.

What is the SMILES notation for [(E)-2-[[(4Z,7Z)-hexadeca-4,7-dienoyl]amino]-3-hydroxytetracos-4-enyl] 2-(trimethylazaniumyl)ethyl phosphate?

The canonical SMILES for [(E)-2-[[(4Z,7Z)-hexadeca-4,7-dienoyl]amino]-3-hydroxytetracos-4-enyl] 2-(trimethylazaniumyl)ethyl phosphate is CCCCCCCC/C=C\C/C=C\CCC(=O)NC(COP(=O)([O-])OCC[N+](C)(C)C)C(O)/C=C/CCCCCCCCCCCCCCCCCCC.

What is the InChIKey of [(E)-2-[[(4Z,7Z)-hexadeca-4,7-dienoyl]amino]-3-hydroxytetracos-4-enyl] 2-(trimethylazaniumyl)ethyl phosphate?

The InChIKey is BLIRYHNBPLHARC-SCGYPDRBSA-N. The full InChI is InChI=1S/C45H87N2O6P/c1-6-8-10-12-14-16-18-20-21-22-23-24-25-27-28-30-32-34-36-38-44(48)43(42-53-54(50,51)52-41-40-47(3,4)5)46-45(49)39-37-35-33-31-29-26-19-17-15-13-11-9-7-2/h26,29,33,35-36,38,43-44,48H,6-25,27-28,30-32,34,37,39-42H2,1-5H3,(H-,46,49,50,51)/b29-26-,35-33-,38-36+.

What are the key properties of [(E)-2-[[(4Z,7Z)-hexadeca-4,7-dienoyl]amino]-3-hydroxytetracos-4-enyl] 2-(trimethylazaniumyl)ethyl phosphate?

[(E)-2-[[(4Z,7Z)-hexadeca-4,7-dienoyl]amino]-3-hydroxytetracos-4-enyl] 2-(trimethylazaniumyl)ethyl phosphate has a molecular weight of 783.17 g/mol, XLogP of 11.67, 40 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for [(E)-2-[[(4Z,7Z)-hexadeca-4,7-dienoyl]amino]-3-hydroxytetracos-4-enyl] 2-(trimethylazaniumyl)ethyl phosphate is sourced from PubChem (CID 138127771), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).