[(E)-2-[[(Z)-heptacos-12-enoyl]amino]-3-hydroxytetradec-4-enyl] 2-(trimethylazaniumyl)ethyl phosphate

C46H91N2O6P — CID 138143658

About [(E)-2-[[(Z)-heptacos-12-enoyl]amino]-3-hydroxytetradec-4-enyl] 2-(trimethylazaniumyl)ethyl phosphate

[(E)-2-[[(Z)-heptacos-12-enoyl]amino]-3-hydroxytetradec-4-enyl] 2-(trimethylazaniumyl)ethyl phosphate (PubChem CID 138143658) has the molecular formula C46H91N2O6P and a molecular weight of 799.22 g/mol. Its IUPAC name is [(E)-2-[[(Z)-heptacos-12-enoyl]amino]-3-hydroxytetradec-4-enyl] 2-(trimethylazaniumyl)ethyl phosphate.

Molecular Properties

• Compound Name: [(E)-2-[[(Z)-heptacos-12-enoyl]amino]-3-hydroxytetradec-4-enyl] 2-(trimethylazaniumyl)ethyl phosphate
• PubChem CID: 138143658
• Molecular Formula: C46H91N2O6P
• Molecular Weight: 799.22 g/mol
• Exact Mass: 798.66
• IUPAC Name: [(E)-2-[[(Z)-heptacos-12-enoyl]amino]-3-hydroxytetradec-4-enyl] 2-(trimethylazaniumyl)ethyl phosphate
• SMILES: CCCCCCCCC/C=C/C(O)C(COP(=O)([O-])OCC[N+](C)(C)C)NC(=O)CCCCCCCCCC/C=C\CCCCCCCCCCCCCC
• InChI: InChI=1S/C46H91N2O6P/c1-6-8-10-12-14-16-17-18-19-20-21-22-23-24-25-26-27-28-29-30-32-34-36-38-40-46(50)47-44(43-54-55(51,52)53-42-41-48(3,4)5)45(49)39-37-35-33-31-15-13-11-9-7-2/h24-25,37,39,44-45,49H,6-23,26-36,38,40-43H2,1-5H3,(H-,47,50,51,52)/b25-24-,39-37+
• InChIKey: DIEJQPUULYLCSC-WCBWETCJSA-N
• XLogP: 12.29
• TPSA: 107.92 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 42
• Heavy Atoms: 55
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	799.22
LogP ≤ 5	12.29
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-[[(Z)-heptacos-12-enoyl]amino]-3-hydroxytetradec-4-enyl] 2-(trimethylazaniumyl)ethyl phosphate?

The IUPAC name of [(E)-2-[[(Z)-heptacos-12-enoyl]amino]-3-hydroxytetradec-4-enyl] 2-(trimethylazaniumyl)ethyl phosphate (CID 138143658) is [(E)-2-[[(Z)-heptacos-12-enoyl]amino]-3-hydroxytetradec-4-enyl] 2-(trimethylazaniumyl)ethyl phosphate.

What is the SMILES notation for [(E)-2-[[(Z)-heptacos-12-enoyl]amino]-3-hydroxytetradec-4-enyl] 2-(trimethylazaniumyl)ethyl phosphate?

The canonical SMILES for [(E)-2-[[(Z)-heptacos-12-enoyl]amino]-3-hydroxytetradec-4-enyl] 2-(trimethylazaniumyl)ethyl phosphate is CCCCCCCCC/C=C/C(O)C(COP(=O)([O-])OCC[N+](C)(C)C)NC(=O)CCCCCCCCCC/C=C\CCCCCCCCCCCCCC.

What is the InChIKey of [(E)-2-[[(Z)-heptacos-12-enoyl]amino]-3-hydroxytetradec-4-enyl] 2-(trimethylazaniumyl)ethyl phosphate?

The InChIKey is DIEJQPUULYLCSC-WCBWETCJSA-N. The full InChI is InChI=1S/C46H91N2O6P/c1-6-8-10-12-14-16-17-18-19-20-21-22-23-24-25-26-27-28-29-30-32-34-36-38-40-46(50)47-44(43-54-55(51,52)53-42-41-48(3,4)5)45(49)39-37-35-33-31-15-13-11-9-7-2/h24-25,37,39,44-45,49H,6-23,26-36,38,40-43H2,1-5H3,(H-,47,50,51,52)/b25-24-,39-37+.

What are the key properties of [(E)-2-[[(Z)-heptacos-12-enoyl]amino]-3-hydroxytetradec-4-enyl] 2-(trimethylazaniumyl)ethyl phosphate?

[(E)-2-[[(Z)-heptacos-12-enoyl]amino]-3-hydroxytetradec-4-enyl] 2-(trimethylazaniumyl)ethyl phosphate has a molecular weight of 799.22 g/mol, XLogP of 12.29, 42 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for [(E)-2-[[(Z)-heptacos-12-enoyl]amino]-3-hydroxytetradec-4-enyl] 2-(trimethylazaniumyl)ethyl phosphate is sourced from PubChem (CID 138143658), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).