2-(dimethylamino)ethyl [(5Z,8Z,27Z,30Z)-pentatriaconta-5,8,27,30-tetraen-18-yl] phosphate

C39H73NO4P- — CID 168800483

About 2-(dimethylamino)ethyl [(5Z,8Z,27Z,30Z)-pentatriaconta-5,8,27,30-tetraen-18-yl] phosphate

2-(dimethylamino)ethyl [(5Z,8Z,27Z,30Z)-pentatriaconta-5,8,27,30-tetraen-18-yl] phosphate (PubChem CID 168800483) has the molecular formula C39H73NO4P- and a molecular weight of 650.99 g/mol. Its IUPAC name is 2-(dimethylamino)ethyl [(5Z,8Z,27Z,30Z)-pentatriaconta-5,8,27,30-tetraen-18-yl] phosphate.

Molecular Properties

• Compound Name: 2-(dimethylamino)ethyl [(5Z,8Z,27Z,30Z)-pentatriaconta-5,8,27,30-tetraen-18-yl] phosphate
• PubChem CID: 168800483
• Molecular Formula: C39H73NO4P-
• Molecular Weight: 650.99 g/mol
• Exact Mass: 650.53
• IUPAC Name: 2-(dimethylamino)ethyl [(5Z,8Z,27Z,30Z)-pentatriaconta-5,8,27,30-tetraen-18-yl] phosphate
• SMILES: CCCC/C=C\C/C=C\CCCCCCCCC(CCCCCCCC/C=C\C/C=C\CCCC)OP(=O)([O-])OCCN(C)C
• InChI: InChI=1S/C39H74NO4P/c1-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-35-39(44-45(41,42)43-38-37-40(3)4)36-34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-2/h11-14,17-20,39H,5-10,15-16,21-38H2,1-4H3,(H,41,42)/p-1/b13-11-,14-12-,19-17-,20-18-
• InChIKey: ASARFIALMQHIKY-MAZCIEHSSA-M
• XLogP: 12.05
• TPSA: 61.83 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 34
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	650.99
LogP ≤ 5	12.05
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'}

Frequently Asked Questions

What is the IUPAC name of 2-(dimethylamino)ethyl [(5Z,8Z,27Z,30Z)-pentatriaconta-5,8,27,30-tetraen-18-yl] phosphate?

The IUPAC name of 2-(dimethylamino)ethyl [(5Z,8Z,27Z,30Z)-pentatriaconta-5,8,27,30-tetraen-18-yl] phosphate (CID 168800483) is 2-(dimethylamino)ethyl [(5Z,8Z,27Z,30Z)-pentatriaconta-5,8,27,30-tetraen-18-yl] phosphate.

What is the SMILES notation for 2-(dimethylamino)ethyl [(5Z,8Z,27Z,30Z)-pentatriaconta-5,8,27,30-tetraen-18-yl] phosphate?

The canonical SMILES for 2-(dimethylamino)ethyl [(5Z,8Z,27Z,30Z)-pentatriaconta-5,8,27,30-tetraen-18-yl] phosphate is CCCC/C=C\C/C=C\CCCCCCCCC(CCCCCCCC/C=C\C/C=C\CCCC)OP(=O)([O-])OCCN(C)C.

What is the InChIKey of 2-(dimethylamino)ethyl [(5Z,8Z,27Z,30Z)-pentatriaconta-5,8,27,30-tetraen-18-yl] phosphate?

The InChIKey is ASARFIALMQHIKY-MAZCIEHSSA-M. The full InChI is InChI=1S/C39H74NO4P/c1-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-35-39(44-45(41,42)43-38-37-40(3)4)36-34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-2/h11-14,17-20,39H,5-10,15-16,21-38H2,1-4H3,(H,41,42)/p-1/b13-11-,14-12-,19-17-,20-18-.

What are the key properties of 2-(dimethylamino)ethyl [(5Z,8Z,27Z,30Z)-pentatriaconta-5,8,27,30-tetraen-18-yl] phosphate?

2-(dimethylamino)ethyl [(5Z,8Z,27Z,30Z)-pentatriaconta-5,8,27,30-tetraen-18-yl] phosphate has a molecular weight of 650.99 g/mol, XLogP of 12.05, 34 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 2-(dimethylamino)ethyl [(5Z,8Z,27Z,30Z)-pentatriaconta-5,8,27,30-tetraen-18-yl] phosphate is sourced from PubChem (CID 168800483), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).