2-[hydroxy-[(2R)-3-[(E)-pentadec-9-enoyl]oxy-2-[(E)-tetracos-15-enoyl]oxypropoxy]phosphoryl]oxyethyl-trimethylazanium

C47H91NO8P+ — CID 134718577

About 2-[hydroxy-[(2R)-3-[(E)-pentadec-9-enoyl]oxy-2-[(E)-tetracos-15-enoyl]oxypropoxy]phosphoryl]oxyethyl-trimethylazanium

2-[hydroxy-[(2R)-3-[(E)-pentadec-9-enoyl]oxy-2-[(E)-tetracos-15-enoyl]oxypropoxy]phosphoryl]oxyethyl-trimethylazanium (PubChem CID 134718577) has the molecular formula C47H91NO8P+ and a molecular weight of 829.22 g/mol. Its IUPAC name is 2-[hydroxy-[(2R)-3-[(E)-pentadec-9-enoyl]oxy-2-[(E)-tetracos-15-enoyl]oxypropoxy]phosphoryl]oxyethyl-trimethylazanium.

Molecular Properties

• Compound Name: 2-[hydroxy-[(2R)-3-[(E)-pentadec-9-enoyl]oxy-2-[(E)-tetracos-15-enoyl]oxypropoxy]phosphoryl]oxyethyl-trimethylazanium
• PubChem CID: 134718577
• Molecular Formula: C47H91NO8P+
• Molecular Weight: 829.22 g/mol
• Exact Mass: 828.65
• IUPAC Name: 2-[hydroxy-[(2R)-3-[(E)-pentadec-9-enoyl]oxy-2-[(E)-tetracos-15-enoyl]oxypropoxy]phosphoryl]oxyethyl-trimethylazanium
• SMILES: CCCCC/C=C/CCCCCCCC(=O)OC[C@H](COP(=O)(O)OCC[N+](C)(C)C)OC(=O)CCCCCCCCCCCCC/C=C/CCCCCCCC
• InChI: InChI=1S/C47H90NO8P/c1-6-8-10-12-14-16-18-20-21-22-23-24-25-26-27-28-30-32-34-36-38-40-47(50)56-45(44-55-57(51,52)54-42-41-48(3,4)5)43-53-46(49)39-37-35-33-31-29-19-17-15-13-11-9-7-2/h15,17,20-21,45H,6-14,16,18-19,22-44H2,1-5H3/p+1/b17-15+,21-20+/t45-/m1/s1
• InChIKey: ALCFUUDYBGIXGF-BNMZOQEMSA-O
• XLogP: 13.53
• TPSA: 108.36 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 43
• Heavy Atoms: 57
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	829.22
LogP ≤ 5	13.53
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': 'quaternary_nitrogen_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-[hydroxy-[(2R)-3-[(E)-pentadec-9-enoyl]oxy-2-[(E)-tetracos-15-enoyl]oxypropoxy]phosphoryl]oxyethyl-trimethylazanium?

The IUPAC name of 2-[hydroxy-[(2R)-3-[(E)-pentadec-9-enoyl]oxy-2-[(E)-tetracos-15-enoyl]oxypropoxy]phosphoryl]oxyethyl-trimethylazanium (CID 134718577) is 2-[hydroxy-[(2R)-3-[(E)-pentadec-9-enoyl]oxy-2-[(E)-tetracos-15-enoyl]oxypropoxy]phosphoryl]oxyethyl-trimethylazanium.

What is the SMILES notation for 2-[hydroxy-[(2R)-3-[(E)-pentadec-9-enoyl]oxy-2-[(E)-tetracos-15-enoyl]oxypropoxy]phosphoryl]oxyethyl-trimethylazanium?

The canonical SMILES for 2-[hydroxy-[(2R)-3-[(E)-pentadec-9-enoyl]oxy-2-[(E)-tetracos-15-enoyl]oxypropoxy]phosphoryl]oxyethyl-trimethylazanium is CCCCC/C=C/CCCCCCCC(=O)OC[C@H](COP(=O)(O)OCC[N+](C)(C)C)OC(=O)CCCCCCCCCCCCC/C=C/CCCCCCCC.

What is the InChIKey of 2-[hydroxy-[(2R)-3-[(E)-pentadec-9-enoyl]oxy-2-[(E)-tetracos-15-enoyl]oxypropoxy]phosphoryl]oxyethyl-trimethylazanium?

The InChIKey is ALCFUUDYBGIXGF-BNMZOQEMSA-O. The full InChI is InChI=1S/C47H90NO8P/c1-6-8-10-12-14-16-18-20-21-22-23-24-25-26-27-28-30-32-34-36-38-40-47(50)56-45(44-55-57(51,52)54-42-41-48(3,4)5)43-53-46(49)39-37-35-33-31-29-19-17-15-13-11-9-7-2/h15,17,20-21,45H,6-14,16,18-19,22-44H2,1-5H3/p+1/b17-15+,21-20+/t45-/m1/s1.

What are the key properties of 2-[hydroxy-[(2R)-3-[(E)-pentadec-9-enoyl]oxy-2-[(E)-tetracos-15-enoyl]oxypropoxy]phosphoryl]oxyethyl-trimethylazanium?

2-[hydroxy-[(2R)-3-[(E)-pentadec-9-enoyl]oxy-2-[(E)-tetracos-15-enoyl]oxypropoxy]phosphoryl]oxyethyl-trimethylazanium has a molecular weight of 829.22 g/mol, XLogP of 13.53, 43 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[hydroxy-[(2R)-3-[(E)-pentadec-9-enoyl]oxy-2-[(E)-tetracos-15-enoyl]oxypropoxy]phosphoryl]oxyethyl-trimethylazanium is sourced from PubChem (CID 134718577), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).