2-[hydroxy-[(2S)-3-nonanoyloxy-2-[(Z)-octadec-9-enoyl]oxypropoxy]phosphoryl]oxyethyl-trimethylazanium

C35H69NO8P+ — CID 167714250

About 2-[hydroxy-[(2S)-3-nonanoyloxy-2-[(Z)-octadec-9-enoyl]oxypropoxy]phosphoryl]oxyethyl-trimethylazanium

2-[hydroxy-[(2S)-3-nonanoyloxy-2-[(Z)-octadec-9-enoyl]oxypropoxy]phosphoryl]oxyethyl-trimethylazanium (PubChem CID 167714250) has the molecular formula C35H69NO8P+ and a molecular weight of 662.91 g/mol. Its IUPAC name is 2-[hydroxy-[(2S)-3-nonanoyloxy-2-[(Z)-octadec-9-enoyl]oxypropoxy]phosphoryl]oxyethyl-trimethylazanium.

Molecular Properties

• Compound Name: 2-[hydroxy-[(2S)-3-nonanoyloxy-2-[(Z)-octadec-9-enoyl]oxypropoxy]phosphoryl]oxyethyl-trimethylazanium
• PubChem CID: 167714250
• Molecular Formula: C35H69NO8P+
• Molecular Weight: 662.91 g/mol
• Exact Mass: 662.48
• IUPAC Name: 2-[hydroxy-[(2S)-3-nonanoyloxy-2-[(Z)-octadec-9-enoyl]oxypropoxy]phosphoryl]oxyethyl-trimethylazanium
• SMILES: CCCCCCCC/C=C\CCCCCCCC(=O)O[C@@H](COC(=O)CCCCCCCC)COP(=O)(O)OCC[N+](C)(C)C
• InChI: InChI=1S/C35H68NO8P/c1-6-8-10-12-14-15-16-17-18-19-20-21-22-24-26-28-35(38)44-33(31-41-34(37)27-25-23-13-11-9-7-2)32-43-45(39,40)42-30-29-36(3,4)5/h17-18,33H,6-16,19-32H2,1-5H3/p+1/b18-17-/t33-/m0/s1
• InChIKey: CBLKPNBHTPLUNE-FVSYASSDSA-O
• XLogP: 9.07
• TPSA: 108.36 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 32
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	662.91
LogP ≤ 5	9.07
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-[(2S)-3-nonanoyloxy-2-[(Z)-octadec-9-enoyl]oxypropoxy]phosphoryl]oxyethyl-trimethylazanium?

The IUPAC name of 2-[hydroxy-[(2S)-3-nonanoyloxy-2-[(Z)-octadec-9-enoyl]oxypropoxy]phosphoryl]oxyethyl-trimethylazanium (CID 167714250) is 2-[hydroxy-[(2S)-3-nonanoyloxy-2-[(Z)-octadec-9-enoyl]oxypropoxy]phosphoryl]oxyethyl-trimethylazanium.

What is the SMILES notation for 2-[hydroxy-[(2S)-3-nonanoyloxy-2-[(Z)-octadec-9-enoyl]oxypropoxy]phosphoryl]oxyethyl-trimethylazanium?

The canonical SMILES for 2-[hydroxy-[(2S)-3-nonanoyloxy-2-[(Z)-octadec-9-enoyl]oxypropoxy]phosphoryl]oxyethyl-trimethylazanium is CCCCCCCC/C=C\CCCCCCCC(=O)O[C@@H](COC(=O)CCCCCCCC)COP(=O)(O)OCC[N+](C)(C)C.

What is the InChIKey of 2-[hydroxy-[(2S)-3-nonanoyloxy-2-[(Z)-octadec-9-enoyl]oxypropoxy]phosphoryl]oxyethyl-trimethylazanium?

The InChIKey is CBLKPNBHTPLUNE-FVSYASSDSA-O. The full InChI is InChI=1S/C35H68NO8P/c1-6-8-10-12-14-15-16-17-18-19-20-21-22-24-26-28-35(38)44-33(31-41-34(37)27-25-23-13-11-9-7-2)32-43-45(39,40)42-30-29-36(3,4)5/h17-18,33H,6-16,19-32H2,1-5H3/p+1/b18-17-/t33-/m0/s1.

What are the key properties of 2-[hydroxy-[(2S)-3-nonanoyloxy-2-[(Z)-octadec-9-enoyl]oxypropoxy]phosphoryl]oxyethyl-trimethylazanium?

2-[hydroxy-[(2S)-3-nonanoyloxy-2-[(Z)-octadec-9-enoyl]oxypropoxy]phosphoryl]oxyethyl-trimethylazanium has a molecular weight of 662.91 g/mol, XLogP of 9.07, 32 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[hydroxy-[(2S)-3-nonanoyloxy-2-[(Z)-octadec-9-enoyl]oxypropoxy]phosphoryl]oxyethyl-trimethylazanium is sourced from PubChem (CID 167714250), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).