[(2S)-2-[(Z)-octadec-7-enoxy]-3-[(Z)-prop-1-enoxy]propyl] 2-(trimethylazaniumyl)ethyl phosphate

C29H58NO6P — CID 24779432

About [(2S)-2-[(Z)-octadec-7-enoxy]-3-[(Z)-prop-1-enoxy]propyl] 2-(trimethylazaniumyl)ethyl phosphate

[(2S)-2-[(Z)-octadec-7-enoxy]-3-[(Z)-prop-1-enoxy]propyl] 2-(trimethylazaniumyl)ethyl phosphate (PubChem CID 24779432) has the molecular formula C29H58NO6P and a molecular weight of 547.76 g/mol. Its IUPAC name is [(2S)-2-[(Z)-octadec-7-enoxy]-3-[(Z)-prop-1-enoxy]propyl] 2-(trimethylazaniumyl)ethyl phosphate.

Molecular Properties

• Compound Name: [(2S)-2-[(Z)-octadec-7-enoxy]-3-[(Z)-prop-1-enoxy]propyl] 2-(trimethylazaniumyl)ethyl phosphate
• PubChem CID: 24779432
• Molecular Formula: C29H58NO6P
• Molecular Weight: 547.76 g/mol
• Exact Mass: 547.40
• IUPAC Name: [(2S)-2-[(Z)-octadec-7-enoxy]-3-[(Z)-prop-1-enoxy]propyl] 2-(trimethylazaniumyl)ethyl phosphate
• SMILES: C/C=C\OC[C@@H](COP(=O)([O-])OCC[N+](C)(C)C)OCCCCCC/C=C\CCCCCCCCCC
• InChI: InChI=1S/C29H58NO6P/c1-6-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-25-34-29(27-33-24-7-2)28-36-37(31,32)35-26-23-30(3,4)5/h7,16-17,24,29H,6,8-15,18-23,25-28H2,1-5H3/b17-16-,24-7-/t29-/m0/s1
• InChIKey: QADGPFXFPSJKLN-HMHVWIFOSA-N
• XLogP: 7.17
• TPSA: 77.05 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 27
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	547.76
LogP ≤ 5	7.17
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'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 [(2S)-2-[(Z)-octadec-7-enoxy]-3-[(Z)-prop-1-enoxy]propyl] 2-(trimethylazaniumyl)ethyl phosphate?

The IUPAC name of [(2S)-2-[(Z)-octadec-7-enoxy]-3-[(Z)-prop-1-enoxy]propyl] 2-(trimethylazaniumyl)ethyl phosphate (CID 24779432) is [(2S)-2-[(Z)-octadec-7-enoxy]-3-[(Z)-prop-1-enoxy]propyl] 2-(trimethylazaniumyl)ethyl phosphate.

What is the SMILES notation for [(2S)-2-[(Z)-octadec-7-enoxy]-3-[(Z)-prop-1-enoxy]propyl] 2-(trimethylazaniumyl)ethyl phosphate?

The canonical SMILES for [(2S)-2-[(Z)-octadec-7-enoxy]-3-[(Z)-prop-1-enoxy]propyl] 2-(trimethylazaniumyl)ethyl phosphate is C/C=C\OC[C@@H](COP(=O)([O-])OCC[N+](C)(C)C)OCCCCCC/C=C\CCCCCCCCCC.

What is the InChIKey of [(2S)-2-[(Z)-octadec-7-enoxy]-3-[(Z)-prop-1-enoxy]propyl] 2-(trimethylazaniumyl)ethyl phosphate?

The InChIKey is QADGPFXFPSJKLN-HMHVWIFOSA-N. The full InChI is InChI=1S/C29H58NO6P/c1-6-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-25-34-29(27-33-24-7-2)28-36-37(31,32)35-26-23-30(3,4)5/h7,16-17,24,29H,6,8-15,18-23,25-28H2,1-5H3/b17-16-,24-7-/t29-/m0/s1.

What are the key properties of [(2S)-2-[(Z)-octadec-7-enoxy]-3-[(Z)-prop-1-enoxy]propyl] 2-(trimethylazaniumyl)ethyl phosphate?

[(2S)-2-[(Z)-octadec-7-enoxy]-3-[(Z)-prop-1-enoxy]propyl] 2-(trimethylazaniumyl)ethyl phosphate has a molecular weight of 547.76 g/mol, XLogP of 7.17, 27 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for [(2S)-2-[(Z)-octadec-7-enoxy]-3-[(Z)-prop-1-enoxy]propyl] 2-(trimethylazaniumyl)ethyl phosphate is sourced from PubChem (CID 24779432), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).