2-[[(2R)-2,3-di(undeca-3,6-dienoyloxy)propoxy]-hydroxyphosphoryl]oxyethyl-trimethylazanium

C30H53NO8P+ — CID 154573468

About 2-[[(2R)-2,3-di(undeca-3,6-dienoyloxy)propoxy]-hydroxyphosphoryl]oxyethyl-trimethylazanium

2-[[(2R)-2,3-di(undeca-3,6-dienoyloxy)propoxy]-hydroxyphosphoryl]oxyethyl-trimethylazanium (PubChem CID 154573468) has the molecular formula C30H53NO8P+ and a molecular weight of 586.73 g/mol. Its IUPAC name is 2-[[(2R)-2,3-di(undeca-3,6-dienoyloxy)propoxy]-hydroxyphosphoryl]oxyethyl-trimethylazanium.

Molecular Properties

• Compound Name: 2-[[(2R)-2,3-di(undeca-3,6-dienoyloxy)propoxy]-hydroxyphosphoryl]oxyethyl-trimethylazanium
• PubChem CID: 154573468
• Molecular Formula: C30H53NO8P+
• Molecular Weight: 586.73 g/mol
• Exact Mass: 586.35
• IUPAC Name: 2-[[(2R)-2,3-di(undeca-3,6-dienoyloxy)propoxy]-hydroxyphosphoryl]oxyethyl-trimethylazanium
• SMILES: CCCCC=CCC=CCC(=O)OC[C@H](COP(=O)(O)OCC[N+](C)(C)C)OC(=O)CC=CCC=CCCCC
• InChI: InChI=1S/C30H52NO8P/c1-6-8-10-12-14-16-18-20-22-29(32)36-26-28(27-38-40(34,35)37-25-24-31(3,4)5)39-30(33)23-21-19-17-15-13-11-9-7-2/h12-15,18-21,28H,6-11,16-17,22-27H2,1-5H3/p+1/t28-/m1/s1
• InChIKey: CXKQABCABFBHLD-MUUNZHRXSA-O
• XLogP: 6.45
• TPSA: 108.36 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 24
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	586.73
LogP ≤ 5	6.45
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-[[(2R)-2,3-di(undeca-3,6-dienoyloxy)propoxy]-hydroxyphosphoryl]oxyethyl-trimethylazanium?

The IUPAC name of 2-[[(2R)-2,3-di(undeca-3,6-dienoyloxy)propoxy]-hydroxyphosphoryl]oxyethyl-trimethylazanium (CID 154573468) is 2-[[(2R)-2,3-di(undeca-3,6-dienoyloxy)propoxy]-hydroxyphosphoryl]oxyethyl-trimethylazanium.

What is the SMILES notation for 2-[[(2R)-2,3-di(undeca-3,6-dienoyloxy)propoxy]-hydroxyphosphoryl]oxyethyl-trimethylazanium?

The canonical SMILES for 2-[[(2R)-2,3-di(undeca-3,6-dienoyloxy)propoxy]-hydroxyphosphoryl]oxyethyl-trimethylazanium is CCCCC=CCC=CCC(=O)OC[C@H](COP(=O)(O)OCC[N+](C)(C)C)OC(=O)CC=CCC=CCCCC.

What is the InChIKey of 2-[[(2R)-2,3-di(undeca-3,6-dienoyloxy)propoxy]-hydroxyphosphoryl]oxyethyl-trimethylazanium?

The InChIKey is CXKQABCABFBHLD-MUUNZHRXSA-O. The full InChI is InChI=1S/C30H52NO8P/c1-6-8-10-12-14-16-18-20-22-29(32)36-26-28(27-38-40(34,35)37-25-24-31(3,4)5)39-30(33)23-21-19-17-15-13-11-9-7-2/h12-15,18-21,28H,6-11,16-17,22-27H2,1-5H3/p+1/t28-/m1/s1.

What are the key properties of 2-[[(2R)-2,3-di(undeca-3,6-dienoyloxy)propoxy]-hydroxyphosphoryl]oxyethyl-trimethylazanium?

2-[[(2R)-2,3-di(undeca-3,6-dienoyloxy)propoxy]-hydroxyphosphoryl]oxyethyl-trimethylazanium has a molecular weight of 586.73 g/mol, XLogP of 6.45, 24 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[[(2R)-2,3-di(undeca-3,6-dienoyloxy)propoxy]-hydroxyphosphoryl]oxyethyl-trimethylazanium is sourced from PubChem (CID 154573468), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).