[(E)-3-hydroxy-2-[[(Z)-pentadec-9-enoyl]amino]nonadec-4-enyl] 2-(trimethylazaniumyl)ethyl phosphate

C39H77N2O6P — CID 138308778

About [(E)-3-hydroxy-2-[[(Z)-pentadec-9-enoyl]amino]nonadec-4-enyl] 2-(trimethylazaniumyl)ethyl phosphate

[(E)-3-hydroxy-2-[[(Z)-pentadec-9-enoyl]amino]nonadec-4-enyl] 2-(trimethylazaniumyl)ethyl phosphate (PubChem CID 138308778) has the molecular formula C39H77N2O6P and a molecular weight of 701.03 g/mol. Its IUPAC name is [(E)-3-hydroxy-2-[[(Z)-pentadec-9-enoyl]amino]nonadec-4-enyl] 2-(trimethylazaniumyl)ethyl phosphate.

Molecular Properties

• Compound Name: [(E)-3-hydroxy-2-[[(Z)-pentadec-9-enoyl]amino]nonadec-4-enyl] 2-(trimethylazaniumyl)ethyl phosphate
• PubChem CID: 138308778
• Molecular Formula: C39H77N2O6P
• Molecular Weight: 701.03 g/mol
• Exact Mass: 700.55
• IUPAC Name: [(E)-3-hydroxy-2-[[(Z)-pentadec-9-enoyl]amino]nonadec-4-enyl] 2-(trimethylazaniumyl)ethyl phosphate
• SMILES: CCCCC/C=C\CCCCCCCC(=O)NC(COP(=O)([O-])OCC[N+](C)(C)C)C(O)/C=C/CCCCCCCCCCCCCC
• InChI: InChI=1S/C39H77N2O6P/c1-6-8-10-12-14-16-18-20-21-22-24-26-28-30-32-38(42)37(36-47-48(44,45)46-35-34-41(3,4)5)40-39(43)33-31-29-27-25-23-19-17-15-13-11-9-7-2/h15,17,30,32,37-38,42H,6-14,16,18-29,31,33-36H2,1-5H3,(H-,40,43,44,45)/b17-15-,32-30+
• InChIKey: YUKMLOVOVYPNRG-GYJIEHHPSA-N
• XLogP: 9.55
• TPSA: 107.92 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 35
• Heavy Atoms: 48
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	701.03
LogP ≤ 5	9.55
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-[[(Z)-pentadec-9-enoyl]amino]nonadec-4-enyl] 2-(trimethylazaniumyl)ethyl phosphate?

The IUPAC name of [(E)-3-hydroxy-2-[[(Z)-pentadec-9-enoyl]amino]nonadec-4-enyl] 2-(trimethylazaniumyl)ethyl phosphate (CID 138308778) is [(E)-3-hydroxy-2-[[(Z)-pentadec-9-enoyl]amino]nonadec-4-enyl] 2-(trimethylazaniumyl)ethyl phosphate.

What is the SMILES notation for [(E)-3-hydroxy-2-[[(Z)-pentadec-9-enoyl]amino]nonadec-4-enyl] 2-(trimethylazaniumyl)ethyl phosphate?

The canonical SMILES for [(E)-3-hydroxy-2-[[(Z)-pentadec-9-enoyl]amino]nonadec-4-enyl] 2-(trimethylazaniumyl)ethyl phosphate is CCCCC/C=C\CCCCCCCC(=O)NC(COP(=O)([O-])OCC[N+](C)(C)C)C(O)/C=C/CCCCCCCCCCCCCC.

What is the InChIKey of [(E)-3-hydroxy-2-[[(Z)-pentadec-9-enoyl]amino]nonadec-4-enyl] 2-(trimethylazaniumyl)ethyl phosphate?

The InChIKey is YUKMLOVOVYPNRG-GYJIEHHPSA-N. The full InChI is InChI=1S/C39H77N2O6P/c1-6-8-10-12-14-16-18-20-21-22-24-26-28-30-32-38(42)37(36-47-48(44,45)46-35-34-41(3,4)5)40-39(43)33-31-29-27-25-23-19-17-15-13-11-9-7-2/h15,17,30,32,37-38,42H,6-14,16,18-29,31,33-36H2,1-5H3,(H-,40,43,44,45)/b17-15-,32-30+.

What are the key properties of [(E)-3-hydroxy-2-[[(Z)-pentadec-9-enoyl]amino]nonadec-4-enyl] 2-(trimethylazaniumyl)ethyl phosphate?

[(E)-3-hydroxy-2-[[(Z)-pentadec-9-enoyl]amino]nonadec-4-enyl] 2-(trimethylazaniumyl)ethyl phosphate has a molecular weight of 701.03 g/mol, XLogP of 9.55, 35 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for [(E)-3-hydroxy-2-[[(Z)-pentadec-9-enoyl]amino]nonadec-4-enyl] 2-(trimethylazaniumyl)ethyl phosphate is sourced from PubChem (CID 138308778), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).