2-[hydroxy-[(2R)-2-nonadecanoyloxy-3-[(E)-octadec-6-enoyl]oxypropoxy]phosphoryl]oxyethyl-trimethylazanium

C45H89NO8P+ — CID 134779219

About 2-[hydroxy-[(2R)-2-nonadecanoyloxy-3-[(E)-octadec-6-enoyl]oxypropoxy]phosphoryl]oxyethyl-trimethylazanium

2-[hydroxy-[(2R)-2-nonadecanoyloxy-3-[(E)-octadec-6-enoyl]oxypropoxy]phosphoryl]oxyethyl-trimethylazanium (PubChem CID 134779219) has the molecular formula C45H89NO8P+ and a molecular weight of 803.18 g/mol. Its IUPAC name is 2-[hydroxy-[(2R)-2-nonadecanoyloxy-3-[(E)-octadec-6-enoyl]oxypropoxy]phosphoryl]oxyethyl-trimethylazanium.

Molecular Properties

• Compound Name: 2-[hydroxy-[(2R)-2-nonadecanoyloxy-3-[(E)-octadec-6-enoyl]oxypropoxy]phosphoryl]oxyethyl-trimethylazanium
• PubChem CID: 134779219
• Molecular Formula: C45H89NO8P+
• Molecular Weight: 803.18 g/mol
• Exact Mass: 802.63
• IUPAC Name: 2-[hydroxy-[(2R)-2-nonadecanoyloxy-3-[(E)-octadec-6-enoyl]oxypropoxy]phosphoryl]oxyethyl-trimethylazanium
• SMILES: CCCCCCCCCCC/C=C/CCCCC(=O)OC[C@H](COP(=O)(O)OCC[N+](C)(C)C)OC(=O)CCCCCCCCCCCCCCCCCC
• InChI: InChI=1S/C45H88NO8P/c1-6-8-10-12-14-16-18-20-22-24-26-28-30-32-34-36-38-45(48)54-43(42-53-55(49,50)52-40-39-46(3,4)5)41-51-44(47)37-35-33-31-29-27-25-23-21-19-17-15-13-11-9-7-2/h27,29,43H,6-26,28,30-42H2,1-5H3/p+1/b29-27+/t43-/m1/s1
• InChIKey: XOPKXXVTRAVIQL-JDYMLHCZSA-O
• XLogP: 12.97
• TPSA: 108.36 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 42
• Heavy Atoms: 55
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	803.18
LogP ≤ 5	12.97
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)-2-nonadecanoyloxy-3-[(E)-octadec-6-enoyl]oxypropoxy]phosphoryl]oxyethyl-trimethylazanium?

The IUPAC name of 2-[hydroxy-[(2R)-2-nonadecanoyloxy-3-[(E)-octadec-6-enoyl]oxypropoxy]phosphoryl]oxyethyl-trimethylazanium (CID 134779219) is 2-[hydroxy-[(2R)-2-nonadecanoyloxy-3-[(E)-octadec-6-enoyl]oxypropoxy]phosphoryl]oxyethyl-trimethylazanium.

What is the SMILES notation for 2-[hydroxy-[(2R)-2-nonadecanoyloxy-3-[(E)-octadec-6-enoyl]oxypropoxy]phosphoryl]oxyethyl-trimethylazanium?

The canonical SMILES for 2-[hydroxy-[(2R)-2-nonadecanoyloxy-3-[(E)-octadec-6-enoyl]oxypropoxy]phosphoryl]oxyethyl-trimethylazanium is CCCCCCCCCCC/C=C/CCCCC(=O)OC[C@H](COP(=O)(O)OCC[N+](C)(C)C)OC(=O)CCCCCCCCCCCCCCCCCC.

What is the InChIKey of 2-[hydroxy-[(2R)-2-nonadecanoyloxy-3-[(E)-octadec-6-enoyl]oxypropoxy]phosphoryl]oxyethyl-trimethylazanium?

The InChIKey is XOPKXXVTRAVIQL-JDYMLHCZSA-O. The full InChI is InChI=1S/C45H88NO8P/c1-6-8-10-12-14-16-18-20-22-24-26-28-30-32-34-36-38-45(48)54-43(42-53-55(49,50)52-40-39-46(3,4)5)41-51-44(47)37-35-33-31-29-27-25-23-21-19-17-15-13-11-9-7-2/h27,29,43H,6-26,28,30-42H2,1-5H3/p+1/b29-27+/t43-/m1/s1.

What are the key properties of 2-[hydroxy-[(2R)-2-nonadecanoyloxy-3-[(E)-octadec-6-enoyl]oxypropoxy]phosphoryl]oxyethyl-trimethylazanium?

2-[hydroxy-[(2R)-2-nonadecanoyloxy-3-[(E)-octadec-6-enoyl]oxypropoxy]phosphoryl]oxyethyl-trimethylazanium has a molecular weight of 803.18 g/mol, XLogP of 12.97, 42 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[hydroxy-[(2R)-2-nonadecanoyloxy-3-[(E)-octadec-6-enoyl]oxypropoxy]phosphoryl]oxyethyl-trimethylazanium is sourced from PubChem (CID 134779219), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).