[(E)-3-hydroxy-2-[[(13Z,16Z)-octacosa-13,16-dienoyl]amino]pentadec-4-enyl] 2-(trimethylazaniumyl)ethyl phosphate

C48H93N2O6P — CID 138295866

About [(E)-3-hydroxy-2-[[(13Z,16Z)-octacosa-13,16-dienoyl]amino]pentadec-4-enyl] 2-(trimethylazaniumyl)ethyl phosphate

[(E)-3-hydroxy-2-[[(13Z,16Z)-octacosa-13,16-dienoyl]amino]pentadec-4-enyl] 2-(trimethylazaniumyl)ethyl phosphate (PubChem CID 138295866) has the molecular formula C48H93N2O6P and a molecular weight of 825.25 g/mol. Its IUPAC name is [(E)-3-hydroxy-2-[[(13Z,16Z)-octacosa-13,16-dienoyl]amino]pentadec-4-enyl] 2-(trimethylazaniumyl)ethyl phosphate.

Molecular Properties

• Compound Name: [(E)-3-hydroxy-2-[[(13Z,16Z)-octacosa-13,16-dienoyl]amino]pentadec-4-enyl] 2-(trimethylazaniumyl)ethyl phosphate
• PubChem CID: 138295866
• Molecular Formula: C48H93N2O6P
• Molecular Weight: 825.25 g/mol
• Exact Mass: 824.68
• IUPAC Name: [(E)-3-hydroxy-2-[[(13Z,16Z)-octacosa-13,16-dienoyl]amino]pentadec-4-enyl] 2-(trimethylazaniumyl)ethyl phosphate
• SMILES: CCCCCCCCCC/C=C/C(O)C(COP(=O)([O-])OCC[N+](C)(C)C)NC(=O)CCCCCCCCCCC/C=C\C/C=C\CCCCCCCCCCC
• InChI: InChI=1S/C48H93N2O6P/c1-6-8-10-12-14-16-18-19-20-21-22-23-24-25-26-27-28-29-30-31-32-34-36-38-40-42-48(52)49-46(45-56-57(53,54)55-44-43-50(3,4)5)47(51)41-39-37-35-33-17-15-13-11-9-7-2/h22-23,25-26,39,41,46-47,51H,6-21,24,27-38,40,42-45H2,1-5H3,(H-,49,52,53,54)/b23-22-,26-25-,41-39+
• InChIKey: XGMLGOXBUNZJCS-MFQZDJDCSA-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-[[(13Z,16Z)-octacosa-13,16-dienoyl]amino]pentadec-4-enyl] 2-(trimethylazaniumyl)ethyl phosphate?

The IUPAC name of [(E)-3-hydroxy-2-[[(13Z,16Z)-octacosa-13,16-dienoyl]amino]pentadec-4-enyl] 2-(trimethylazaniumyl)ethyl phosphate (CID 138295866) is [(E)-3-hydroxy-2-[[(13Z,16Z)-octacosa-13,16-dienoyl]amino]pentadec-4-enyl] 2-(trimethylazaniumyl)ethyl phosphate.

What is the SMILES notation for [(E)-3-hydroxy-2-[[(13Z,16Z)-octacosa-13,16-dienoyl]amino]pentadec-4-enyl] 2-(trimethylazaniumyl)ethyl phosphate?

The canonical SMILES for [(E)-3-hydroxy-2-[[(13Z,16Z)-octacosa-13,16-dienoyl]amino]pentadec-4-enyl] 2-(trimethylazaniumyl)ethyl phosphate is CCCCCCCCCC/C=C/C(O)C(COP(=O)([O-])OCC[N+](C)(C)C)NC(=O)CCCCCCCCCCC/C=C\C/C=C\CCCCCCCCCCC.

What is the InChIKey of [(E)-3-hydroxy-2-[[(13Z,16Z)-octacosa-13,16-dienoyl]amino]pentadec-4-enyl] 2-(trimethylazaniumyl)ethyl phosphate?

The InChIKey is XGMLGOXBUNZJCS-MFQZDJDCSA-N. The full InChI is InChI=1S/C48H93N2O6P/c1-6-8-10-12-14-16-18-19-20-21-22-23-24-25-26-27-28-29-30-31-32-34-36-38-40-42-48(52)49-46(45-56-57(53,54)55-44-43-50(3,4)5)47(51)41-39-37-35-33-17-15-13-11-9-7-2/h22-23,25-26,39,41,46-47,51H,6-21,24,27-38,40,42-45H2,1-5H3,(H-,49,52,53,54)/b23-22-,26-25-,41-39+.

What are the key properties of [(E)-3-hydroxy-2-[[(13Z,16Z)-octacosa-13,16-dienoyl]amino]pentadec-4-enyl] 2-(trimethylazaniumyl)ethyl phosphate?

[(E)-3-hydroxy-2-[[(13Z,16Z)-octacosa-13,16-dienoyl]amino]pentadec-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-[[(13Z,16Z)-octacosa-13,16-dienoyl]amino]pentadec-4-enyl] 2-(trimethylazaniumyl)ethyl phosphate is sourced from PubChem (CID 138295866), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).