2-[[3-[(9Z,12Z)-heptadeca-9,12-dienoxy]-2-propanoyloxypropoxy]-hydroxyphosphoryl]oxyethyl-trimethylazanium

C28H55NO7P+ — CID 165315172

About 2-[[3-[(9Z,12Z)-heptadeca-9,12-dienoxy]-2-propanoyloxypropoxy]-hydroxyphosphoryl]oxyethyl-trimethylazanium

2-[[3-[(9Z,12Z)-heptadeca-9,12-dienoxy]-2-propanoyloxypropoxy]-hydroxyphosphoryl]oxyethyl-trimethylazanium (PubChem CID 165315172) has the molecular formula C28H55NO7P+ and a molecular weight of 548.72 g/mol. Its IUPAC name is 2-[[3-[(9Z,12Z)-heptadeca-9,12-dienoxy]-2-propanoyloxypropoxy]-hydroxyphosphoryl]oxyethyl-trimethylazanium.

Molecular Properties

• Compound Name: 2-[[3-[(9Z,12Z)-heptadeca-9,12-dienoxy]-2-propanoyloxypropoxy]-hydroxyphosphoryl]oxyethyl-trimethylazanium
• PubChem CID: 165315172
• Molecular Formula: C28H55NO7P+
• Molecular Weight: 548.72 g/mol
• Exact Mass: 548.37
• IUPAC Name: 2-[[3-[(9Z,12Z)-heptadeca-9,12-dienoxy]-2-propanoyloxypropoxy]-hydroxyphosphoryl]oxyethyl-trimethylazanium
• SMILES: CCCC/C=C\C/C=C\CCCCCCCCOCC(COP(=O)(O)OCC[N+](C)(C)C)OC(=O)CC
• InChI: InChI=1S/C28H54NO7P/c1-6-8-9-10-11-12-13-14-15-16-17-18-19-20-21-23-33-25-27(36-28(30)7-2)26-35-37(31,32)34-24-22-29(3,4)5/h10-11,13-14,27H,6-9,12,15-26H2,1-5H3/p+1/b11-10-,14-13-
• InChIKey: WHVVFVUXZMVUFK-XVTLYKPTSA-O
• XLogP: 6.59
• TPSA: 91.29 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 25
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	548.72
LogP ≤ 5	6.59
H-Bond Donors ≤ 5	1
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 2-[[3-[(9Z,12Z)-heptadeca-9,12-dienoxy]-2-propanoyloxypropoxy]-hydroxyphosphoryl]oxyethyl-trimethylazanium?

The IUPAC name of 2-[[3-[(9Z,12Z)-heptadeca-9,12-dienoxy]-2-propanoyloxypropoxy]-hydroxyphosphoryl]oxyethyl-trimethylazanium (CID 165315172) is 2-[[3-[(9Z,12Z)-heptadeca-9,12-dienoxy]-2-propanoyloxypropoxy]-hydroxyphosphoryl]oxyethyl-trimethylazanium.

What is the SMILES notation for 2-[[3-[(9Z,12Z)-heptadeca-9,12-dienoxy]-2-propanoyloxypropoxy]-hydroxyphosphoryl]oxyethyl-trimethylazanium?

The canonical SMILES for 2-[[3-[(9Z,12Z)-heptadeca-9,12-dienoxy]-2-propanoyloxypropoxy]-hydroxyphosphoryl]oxyethyl-trimethylazanium is CCCC/C=C\C/C=C\CCCCCCCCOCC(COP(=O)(O)OCC[N+](C)(C)C)OC(=O)CC.

What is the InChIKey of 2-[[3-[(9Z,12Z)-heptadeca-9,12-dienoxy]-2-propanoyloxypropoxy]-hydroxyphosphoryl]oxyethyl-trimethylazanium?

The InChIKey is WHVVFVUXZMVUFK-XVTLYKPTSA-O. The full InChI is InChI=1S/C28H54NO7P/c1-6-8-9-10-11-12-13-14-15-16-17-18-19-20-21-23-33-25-27(36-28(30)7-2)26-35-37(31,32)34-24-22-29(3,4)5/h10-11,13-14,27H,6-9,12,15-26H2,1-5H3/p+1/b11-10-,14-13-.

What are the key properties of 2-[[3-[(9Z,12Z)-heptadeca-9,12-dienoxy]-2-propanoyloxypropoxy]-hydroxyphosphoryl]oxyethyl-trimethylazanium?

2-[[3-[(9Z,12Z)-heptadeca-9,12-dienoxy]-2-propanoyloxypropoxy]-hydroxyphosphoryl]oxyethyl-trimethylazanium has a molecular weight of 548.72 g/mol, XLogP of 6.59, 25 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[[3-[(9Z,12Z)-heptadeca-9,12-dienoxy]-2-propanoyloxypropoxy]-hydroxyphosphoryl]oxyethyl-trimethylazanium is sourced from PubChem (CID 165315172), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).