[(E)-2-[[(10E,12E)-octadeca-10,12-dienoyl]amino]-3-tetradecanoyloxyoctadec-4-enyl] 2-(trimethylazaniumyl)ethyl phosphate

C55H105N2O7P — CID 164510057

About [(E)-2-[[(10E,12E)-octadeca-10,12-dienoyl]amino]-3-tetradecanoyloxyoctadec-4-enyl] 2-(trimethylazaniumyl)ethyl phosphate

[(E)-2-[[(10E,12E)-octadeca-10,12-dienoyl]amino]-3-tetradecanoyloxyoctadec-4-enyl] 2-(trimethylazaniumyl)ethyl phosphate (PubChem CID 164510057) has the molecular formula C55H105N2O7P and a molecular weight of 937.43 g/mol. Its IUPAC name is [(E)-2-[[(10E,12E)-octadeca-10,12-dienoyl]amino]-3-tetradecanoyloxyoctadec-4-enyl] 2-(trimethylazaniumyl)ethyl phosphate.

Molecular Properties

• Compound Name: [(E)-2-[[(10E,12E)-octadeca-10,12-dienoyl]amino]-3-tetradecanoyloxyoctadec-4-enyl] 2-(trimethylazaniumyl)ethyl phosphate
• PubChem CID: 164510057
• Molecular Formula: C55H105N2O7P
• Molecular Weight: 937.43 g/mol
• Exact Mass: 936.77
• IUPAC Name: [(E)-2-[[(10E,12E)-octadeca-10,12-dienoyl]amino]-3-tetradecanoyloxyoctadec-4-enyl] 2-(trimethylazaniumyl)ethyl phosphate
• SMILES: CCCCC/C=C/C=C/CCCCCCCCC(=O)NC(COP(=O)([O-])OCC[N+](C)(C)C)C(/C=C/CCCCCCCCCCCCC)OC(=O)CCCCCCCCCCCCC
• InChI: InChI=1S/C55H105N2O7P/c1-7-10-13-16-19-22-25-27-28-30-33-35-38-41-44-47-54(58)56-52(51-63-65(60,61)62-50-49-57(4,5)6)53(46-43-40-37-34-32-29-26-23-20-17-14-11-8-2)64-55(59)48-45-42-39-36-31-24-21-18-15-12-9-3/h19,22,25,27,43,46,52-53H,7-18,20-21,23-24,26,28-42,44-45,47-51H2,1-6H3,(H-,56,58,60,61)/b22-19+,27-25+,46-43+
• InChIKey: ZYZBEFVHZYRLQD-DGGUVEBRSA-N
• XLogP: 15.36
• TPSA: 113.99 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 49
• Heavy Atoms: 65
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	937.43
LogP ≤ 5	15.36
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

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 [(E)-2-[[(10E,12E)-octadeca-10,12-dienoyl]amino]-3-tetradecanoyloxyoctadec-4-enyl] 2-(trimethylazaniumyl)ethyl phosphate?

The IUPAC name of [(E)-2-[[(10E,12E)-octadeca-10,12-dienoyl]amino]-3-tetradecanoyloxyoctadec-4-enyl] 2-(trimethylazaniumyl)ethyl phosphate (CID 164510057) is [(E)-2-[[(10E,12E)-octadeca-10,12-dienoyl]amino]-3-tetradecanoyloxyoctadec-4-enyl] 2-(trimethylazaniumyl)ethyl phosphate.

What is the SMILES notation for [(E)-2-[[(10E,12E)-octadeca-10,12-dienoyl]amino]-3-tetradecanoyloxyoctadec-4-enyl] 2-(trimethylazaniumyl)ethyl phosphate?

The canonical SMILES for [(E)-2-[[(10E,12E)-octadeca-10,12-dienoyl]amino]-3-tetradecanoyloxyoctadec-4-enyl] 2-(trimethylazaniumyl)ethyl phosphate is CCCCC/C=C/C=C/CCCCCCCCC(=O)NC(COP(=O)([O-])OCC[N+](C)(C)C)C(/C=C/CCCCCCCCCCCCC)OC(=O)CCCCCCCCCCCCC.

What is the InChIKey of [(E)-2-[[(10E,12E)-octadeca-10,12-dienoyl]amino]-3-tetradecanoyloxyoctadec-4-enyl] 2-(trimethylazaniumyl)ethyl phosphate?

The InChIKey is ZYZBEFVHZYRLQD-DGGUVEBRSA-N. The full InChI is InChI=1S/C55H105N2O7P/c1-7-10-13-16-19-22-25-27-28-30-33-35-38-41-44-47-54(58)56-52(51-63-65(60,61)62-50-49-57(4,5)6)53(46-43-40-37-34-32-29-26-23-20-17-14-11-8-2)64-55(59)48-45-42-39-36-31-24-21-18-15-12-9-3/h19,22,25,27,43,46,52-53H,7-18,20-21,23-24,26,28-42,44-45,47-51H2,1-6H3,(H-,56,58,60,61)/b22-19+,27-25+,46-43+.

What are the key properties of [(E)-2-[[(10E,12E)-octadeca-10,12-dienoyl]amino]-3-tetradecanoyloxyoctadec-4-enyl] 2-(trimethylazaniumyl)ethyl phosphate?

[(E)-2-[[(10E,12E)-octadeca-10,12-dienoyl]amino]-3-tetradecanoyloxyoctadec-4-enyl] 2-(trimethylazaniumyl)ethyl phosphate has a molecular weight of 937.43 g/mol, XLogP of 15.36, 49 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for [(E)-2-[[(10E,12E)-octadeca-10,12-dienoyl]amino]-3-tetradecanoyloxyoctadec-4-enyl] 2-(trimethylazaniumyl)ethyl phosphate is sourced from PubChem (CID 164510057), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).