[3-dodecoxy-2-[(Z)-henicos-11-enoyl]oxypropyl] 2-(trimethylazaniumyl)ethyl phosphate

C41H82NO7P — CID 165234030

About [3-dodecoxy-2-[(Z)-henicos-11-enoyl]oxypropyl] 2-(trimethylazaniumyl)ethyl phosphate

[3-dodecoxy-2-[(Z)-henicos-11-enoyl]oxypropyl] 2-(trimethylazaniumyl)ethyl phosphate (PubChem CID 165234030) has the molecular formula C41H82NO7P and a molecular weight of 732.08 g/mol. Its IUPAC name is [3-dodecoxy-2-[(Z)-henicos-11-enoyl]oxypropyl] 2-(trimethylazaniumyl)ethyl phosphate.

Molecular Properties

• Compound Name: [3-dodecoxy-2-[(Z)-henicos-11-enoyl]oxypropyl] 2-(trimethylazaniumyl)ethyl phosphate
• PubChem CID: 165234030
• Molecular Formula: C41H82NO7P
• Molecular Weight: 732.08 g/mol
• Exact Mass: 731.58
• IUPAC Name: [3-dodecoxy-2-[(Z)-henicos-11-enoyl]oxypropyl] 2-(trimethylazaniumyl)ethyl phosphate
• SMILES: CCCCCCCCC/C=C\CCCCCCCCCC(=O)OC(COCCCCCCCCCCCC)COP(=O)([O-])OCC[N+](C)(C)C
• InChI: InChI=1S/C41H82NO7P/c1-6-8-10-12-14-16-18-19-20-21-22-23-24-25-26-28-30-32-34-41(43)49-40(39-48-50(44,45)47-37-35-42(3,4)5)38-46-36-33-31-29-27-17-15-13-11-9-7-2/h20-21,40H,6-19,22-39H2,1-5H3/b21-20-
• InChIKey: JEIUAPBSHAOANA-MRCUWXFGSA-N
• XLogP: 11.25
• TPSA: 94.12 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 39
• Heavy Atoms: 50
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	732.08
LogP ≤ 5	11.25
H-Bond Donors ≤ 5	0
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 [3-dodecoxy-2-[(Z)-henicos-11-enoyl]oxypropyl] 2-(trimethylazaniumyl)ethyl phosphate?

The IUPAC name of [3-dodecoxy-2-[(Z)-henicos-11-enoyl]oxypropyl] 2-(trimethylazaniumyl)ethyl phosphate (CID 165234030) is [3-dodecoxy-2-[(Z)-henicos-11-enoyl]oxypropyl] 2-(trimethylazaniumyl)ethyl phosphate.

What is the SMILES notation for [3-dodecoxy-2-[(Z)-henicos-11-enoyl]oxypropyl] 2-(trimethylazaniumyl)ethyl phosphate?

The canonical SMILES for [3-dodecoxy-2-[(Z)-henicos-11-enoyl]oxypropyl] 2-(trimethylazaniumyl)ethyl phosphate is CCCCCCCCC/C=C\CCCCCCCCCC(=O)OC(COCCCCCCCCCCCC)COP(=O)([O-])OCC[N+](C)(C)C.

What is the InChIKey of [3-dodecoxy-2-[(Z)-henicos-11-enoyl]oxypropyl] 2-(trimethylazaniumyl)ethyl phosphate?

The InChIKey is JEIUAPBSHAOANA-MRCUWXFGSA-N. The full InChI is InChI=1S/C41H82NO7P/c1-6-8-10-12-14-16-18-19-20-21-22-23-24-25-26-28-30-32-34-41(43)49-40(39-48-50(44,45)47-37-35-42(3,4)5)38-46-36-33-31-29-27-17-15-13-11-9-7-2/h20-21,40H,6-19,22-39H2,1-5H3/b21-20-.

What are the key properties of [3-dodecoxy-2-[(Z)-henicos-11-enoyl]oxypropyl] 2-(trimethylazaniumyl)ethyl phosphate?

[3-dodecoxy-2-[(Z)-henicos-11-enoyl]oxypropyl] 2-(trimethylazaniumyl)ethyl phosphate has a molecular weight of 732.08 g/mol, XLogP of 11.25, 39 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for [3-dodecoxy-2-[(Z)-henicos-11-enoyl]oxypropyl] 2-(trimethylazaniumyl)ethyl phosphate is sourced from PubChem (CID 165234030), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).