[(E)-3-hydroxy-2-[[(18Z,21Z)-tetracosa-18,21-dienoyl]amino]nonadec-4-enyl] 2-(trimethylazaniumyl)ethyl phosphate

C48H93N2O6P — CID 138230238

About [(E)-3-hydroxy-2-[[(18Z,21Z)-tetracosa-18,21-dienoyl]amino]nonadec-4-enyl] 2-(trimethylazaniumyl)ethyl phosphate

[(E)-3-hydroxy-2-[[(18Z,21Z)-tetracosa-18,21-dienoyl]amino]nonadec-4-enyl] 2-(trimethylazaniumyl)ethyl phosphate (PubChem CID 138230238) has the molecular formula C48H93N2O6P and a molecular weight of 825.25 g/mol. Its IUPAC name is [(E)-3-hydroxy-2-[[(18Z,21Z)-tetracosa-18,21-dienoyl]amino]nonadec-4-enyl] 2-(trimethylazaniumyl)ethyl phosphate.

Molecular Properties

• Compound Name: [(E)-3-hydroxy-2-[[(18Z,21Z)-tetracosa-18,21-dienoyl]amino]nonadec-4-enyl] 2-(trimethylazaniumyl)ethyl phosphate
• PubChem CID: 138230238
• Molecular Formula: C48H93N2O6P
• Molecular Weight: 825.25 g/mol
• Exact Mass: 824.68
• IUPAC Name: [(E)-3-hydroxy-2-[[(18Z,21Z)-tetracosa-18,21-dienoyl]amino]nonadec-4-enyl] 2-(trimethylazaniumyl)ethyl phosphate
• SMILES: CC/C=C\C/C=C\CCCCCCCCCCCCCCCCC(=O)NC(COP(=O)([O-])OCC[N+](C)(C)C)C(O)/C=C/CCCCCCCCCCCCCC
• InChI: InChI=1S/C48H93N2O6P/c1-6-8-10-12-14-16-18-20-22-23-24-25-26-27-28-30-32-34-36-38-40-42-48(52)49-46(45-56-57(53,54)55-44-43-50(3,4)5)47(51)41-39-37-35-33-31-29-21-19-17-15-13-11-9-7-2/h8,10,14,16,39,41,46-47,51H,6-7,9,11-13,15,17-38,40,42-45H2,1-5H3,(H-,49,52,53,54)/b10-8-,16-14-,41-39+
• InChIKey: ORJJHIMATMVFDD-WTNYDWNISA-N
• XLogP: 12.84
• TPSA: 107.92 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 43
• Heavy Atoms: 57
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	825.25
LogP ≤ 5	12.84
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)-3-hydroxy-2-[[(18Z,21Z)-tetracosa-18,21-dienoyl]amino]nonadec-4-enyl] 2-(trimethylazaniumyl)ethyl phosphate?

The IUPAC name of [(E)-3-hydroxy-2-[[(18Z,21Z)-tetracosa-18,21-dienoyl]amino]nonadec-4-enyl] 2-(trimethylazaniumyl)ethyl phosphate (CID 138230238) is [(E)-3-hydroxy-2-[[(18Z,21Z)-tetracosa-18,21-dienoyl]amino]nonadec-4-enyl] 2-(trimethylazaniumyl)ethyl phosphate.

What is the SMILES notation for [(E)-3-hydroxy-2-[[(18Z,21Z)-tetracosa-18,21-dienoyl]amino]nonadec-4-enyl] 2-(trimethylazaniumyl)ethyl phosphate?

The canonical SMILES for [(E)-3-hydroxy-2-[[(18Z,21Z)-tetracosa-18,21-dienoyl]amino]nonadec-4-enyl] 2-(trimethylazaniumyl)ethyl phosphate is CC/C=C\C/C=C\CCCCCCCCCCCCCCCCC(=O)NC(COP(=O)([O-])OCC[N+](C)(C)C)C(O)/C=C/CCCCCCCCCCCCCC.

What is the InChIKey of [(E)-3-hydroxy-2-[[(18Z,21Z)-tetracosa-18,21-dienoyl]amino]nonadec-4-enyl] 2-(trimethylazaniumyl)ethyl phosphate?

The InChIKey is ORJJHIMATMVFDD-WTNYDWNISA-N. The full InChI is InChI=1S/C48H93N2O6P/c1-6-8-10-12-14-16-18-20-22-23-24-25-26-27-28-30-32-34-36-38-40-42-48(52)49-46(45-56-57(53,54)55-44-43-50(3,4)5)47(51)41-39-37-35-33-31-29-21-19-17-15-13-11-9-7-2/h8,10,14,16,39,41,46-47,51H,6-7,9,11-13,15,17-38,40,42-45H2,1-5H3,(H-,49,52,53,54)/b10-8-,16-14-,41-39+.

What are the key properties of [(E)-3-hydroxy-2-[[(18Z,21Z)-tetracosa-18,21-dienoyl]amino]nonadec-4-enyl] 2-(trimethylazaniumyl)ethyl phosphate?

[(E)-3-hydroxy-2-[[(18Z,21Z)-tetracosa-18,21-dienoyl]amino]nonadec-4-enyl] 2-(trimethylazaniumyl)ethyl phosphate has a molecular weight of 825.25 g/mol, XLogP of 12.84, 43 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for [(E)-3-hydroxy-2-[[(18Z,21Z)-tetracosa-18,21-dienoyl]amino]nonadec-4-enyl] 2-(trimethylazaniumyl)ethyl phosphate is sourced from PubChem (CID 138230238), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).