[(21Z,24Z,27Z,30Z)-16-oxohexatriaconta-21,24,27,30-tetraen-17-yl] 2-(trimethylazaniumyl)ethyl phosphate

C41H76NO5P — CID 88547292

About [(21Z,24Z,27Z,30Z)-16-oxohexatriaconta-21,24,27,30-tetraen-17-yl] 2-(trimethylazaniumyl)ethyl phosphate

[(21Z,24Z,27Z,30Z)-16-oxohexatriaconta-21,24,27,30-tetraen-17-yl] 2-(trimethylazaniumyl)ethyl phosphate (PubChem CID 88547292) has the molecular formula C41H76NO5P and a molecular weight of 694.03 g/mol. Its IUPAC name is [(21Z,24Z,27Z,30Z)-16-oxohexatriaconta-21,24,27,30-tetraen-17-yl] 2-(trimethylazaniumyl)ethyl phosphate.

Molecular Properties

• Compound Name: [(21Z,24Z,27Z,30Z)-16-oxohexatriaconta-21,24,27,30-tetraen-17-yl] 2-(trimethylazaniumyl)ethyl phosphate
• PubChem CID: 88547292
• Molecular Formula: C41H76NO5P
• Molecular Weight: 694.03 g/mol
• Exact Mass: 693.55
• IUPAC Name: [(21Z,24Z,27Z,30Z)-16-oxohexatriaconta-21,24,27,30-tetraen-17-yl] 2-(trimethylazaniumyl)ethyl phosphate
• SMILES: CCCCC/C=C\C/C=C\C/C=C\C/C=C\CCCC(OP(=O)([O-])OCC[N+](C)(C)C)C(=O)CCCCCCCCCCCCCCC
• InChI: InChI=1S/C41H76NO5P/c1-6-8-10-12-14-16-18-20-21-22-23-25-27-29-31-33-35-37-41(47-48(44,45)46-39-38-42(3,4)5)40(43)36-34-32-30-28-26-24-19-17-15-13-11-9-7-2/h14,16,20-21,23,25,29,31,41H,6-13,15,17-19,22,24,26-28,30,32-39H2,1-5H3/b16-14-,21-20-,25-23-,31-29-
• InChIKey: PGJHYAIWJKAFJD-QESOLOLUSA-N
• XLogP: 11.76
• TPSA: 75.66 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 35
• Heavy Atoms: 48
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	694.03
LogP ≤ 5	11.76
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	5

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 [(21Z,24Z,27Z,30Z)-16-oxohexatriaconta-21,24,27,30-tetraen-17-yl] 2-(trimethylazaniumyl)ethyl phosphate?

The IUPAC name of [(21Z,24Z,27Z,30Z)-16-oxohexatriaconta-21,24,27,30-tetraen-17-yl] 2-(trimethylazaniumyl)ethyl phosphate (CID 88547292) is [(21Z,24Z,27Z,30Z)-16-oxohexatriaconta-21,24,27,30-tetraen-17-yl] 2-(trimethylazaniumyl)ethyl phosphate.

What is the SMILES notation for [(21Z,24Z,27Z,30Z)-16-oxohexatriaconta-21,24,27,30-tetraen-17-yl] 2-(trimethylazaniumyl)ethyl phosphate?

The canonical SMILES for [(21Z,24Z,27Z,30Z)-16-oxohexatriaconta-21,24,27,30-tetraen-17-yl] 2-(trimethylazaniumyl)ethyl phosphate is CCCCC/C=C\C/C=C\C/C=C\C/C=C\CCCC(OP(=O)([O-])OCC[N+](C)(C)C)C(=O)CCCCCCCCCCCCCCC.

What is the InChIKey of [(21Z,24Z,27Z,30Z)-16-oxohexatriaconta-21,24,27,30-tetraen-17-yl] 2-(trimethylazaniumyl)ethyl phosphate?

The InChIKey is PGJHYAIWJKAFJD-QESOLOLUSA-N. The full InChI is InChI=1S/C41H76NO5P/c1-6-8-10-12-14-16-18-20-21-22-23-25-27-29-31-33-35-37-41(47-48(44,45)46-39-38-42(3,4)5)40(43)36-34-32-30-28-26-24-19-17-15-13-11-9-7-2/h14,16,20-21,23,25,29,31,41H,6-13,15,17-19,22,24,26-28,30,32-39H2,1-5H3/b16-14-,21-20-,25-23-,31-29-.

What are the key properties of [(21Z,24Z,27Z,30Z)-16-oxohexatriaconta-21,24,27,30-tetraen-17-yl] 2-(trimethylazaniumyl)ethyl phosphate?

[(21Z,24Z,27Z,30Z)-16-oxohexatriaconta-21,24,27,30-tetraen-17-yl] 2-(trimethylazaniumyl)ethyl phosphate has a molecular weight of 694.03 g/mol, XLogP of 11.76, 35 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for [(21Z,24Z,27Z,30Z)-16-oxohexatriaconta-21,24,27,30-tetraen-17-yl] 2-(trimethylazaniumyl)ethyl phosphate is sourced from PubChem (CID 88547292), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).