[(4E,8E)-2-[[(Z)-dotetracont-21-enoyl]amino]-3-hydroxypentadeca-4,8-dienyl] 2-(trimethylazaniumyl)ethyl phosphate

C62H121N2O6P — CID 138285208

About [(4E,8E)-2-[[(Z)-dotetracont-21-enoyl]amino]-3-hydroxypentadeca-4,8-dienyl] 2-(trimethylazaniumyl)ethyl phosphate

[(4E,8E)-2-[[(Z)-dotetracont-21-enoyl]amino]-3-hydroxypentadeca-4,8-dienyl] 2-(trimethylazaniumyl)ethyl phosphate (PubChem CID 138285208) has the molecular formula C62H121N2O6P and a molecular weight of 1021.63 g/mol. Its IUPAC name is [(4E,8E)-2-[[(Z)-dotetracont-21-enoyl]amino]-3-hydroxypentadeca-4,8-dienyl] 2-(trimethylazaniumyl)ethyl phosphate.

Molecular Properties

• Compound Name: [(4E,8E)-2-[[(Z)-dotetracont-21-enoyl]amino]-3-hydroxypentadeca-4,8-dienyl] 2-(trimethylazaniumyl)ethyl phosphate
• PubChem CID: 138285208
• Molecular Formula: C62H121N2O6P
• Molecular Weight: 1021.63 g/mol
• Exact Mass: 1020.90
• IUPAC Name: [(4E,8E)-2-[[(Z)-dotetracont-21-enoyl]amino]-3-hydroxypentadeca-4,8-dienyl] 2-(trimethylazaniumyl)ethyl phosphate
• SMILES: CCCCCC/C=C/CC/C=C/C(O)C(COP(=O)([O-])OCC[N+](C)(C)C)NC(=O)CCCCCCCCCCCCCCCCCCC/C=C\CCCCCCCCCCCCCCCCCCCC
• InChI: InChI=1S/C62H121N2O6P/c1-6-8-10-12-14-16-18-19-20-21-22-23-24-25-26-27-28-29-30-31-32-33-34-35-36-37-38-39-40-41-42-43-44-45-46-48-50-52-54-56-62(66)63-60(59-70-71(67,68)69-58-57-64(3,4)5)61(65)55-53-51-49-47-17-15-13-11-9-7-2/h17,31-32,47,53,55,60-61,65H,6-16,18-30,33-46,48-52,54,56-59H2,1-5H3,(H-,63,66,67,68)/b32-31-,47-17+,55-53+
• InChIKey: VYYMLWPUSWWWDF-VCTNGELJSA-N
• XLogP: 18.30
• TPSA: 107.92 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 57
• Heavy Atoms: 71
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1021.63
LogP ≤ 5	18.30
H-Bond Donors ≤ 5	2
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 [(4E,8E)-2-[[(Z)-dotetracont-21-enoyl]amino]-3-hydroxypentadeca-4,8-dienyl] 2-(trimethylazaniumyl)ethyl phosphate?

The IUPAC name of [(4E,8E)-2-[[(Z)-dotetracont-21-enoyl]amino]-3-hydroxypentadeca-4,8-dienyl] 2-(trimethylazaniumyl)ethyl phosphate (CID 138285208) is [(4E,8E)-2-[[(Z)-dotetracont-21-enoyl]amino]-3-hydroxypentadeca-4,8-dienyl] 2-(trimethylazaniumyl)ethyl phosphate.

What is the SMILES notation for [(4E,8E)-2-[[(Z)-dotetracont-21-enoyl]amino]-3-hydroxypentadeca-4,8-dienyl] 2-(trimethylazaniumyl)ethyl phosphate?

The canonical SMILES for [(4E,8E)-2-[[(Z)-dotetracont-21-enoyl]amino]-3-hydroxypentadeca-4,8-dienyl] 2-(trimethylazaniumyl)ethyl phosphate is CCCCCC/C=C/CC/C=C/C(O)C(COP(=O)([O-])OCC[N+](C)(C)C)NC(=O)CCCCCCCCCCCCCCCCCCC/C=C\CCCCCCCCCCCCCCCCCCCC.

What is the InChIKey of [(4E,8E)-2-[[(Z)-dotetracont-21-enoyl]amino]-3-hydroxypentadeca-4,8-dienyl] 2-(trimethylazaniumyl)ethyl phosphate?

The InChIKey is VYYMLWPUSWWWDF-VCTNGELJSA-N. The full InChI is InChI=1S/C62H121N2O6P/c1-6-8-10-12-14-16-18-19-20-21-22-23-24-25-26-27-28-29-30-31-32-33-34-35-36-37-38-39-40-41-42-43-44-45-46-48-50-52-54-56-62(66)63-60(59-70-71(67,68)69-58-57-64(3,4)5)61(65)55-53-51-49-47-17-15-13-11-9-7-2/h17,31-32,47,53,55,60-61,65H,6-16,18-30,33-46,48-52,54,56-59H2,1-5H3,(H-,63,66,67,68)/b32-31-,47-17+,55-53+.

What are the key properties of [(4E,8E)-2-[[(Z)-dotetracont-21-enoyl]amino]-3-hydroxypentadeca-4,8-dienyl] 2-(trimethylazaniumyl)ethyl phosphate?

[(4E,8E)-2-[[(Z)-dotetracont-21-enoyl]amino]-3-hydroxypentadeca-4,8-dienyl] 2-(trimethylazaniumyl)ethyl phosphate has a molecular weight of 1021.63 g/mol, XLogP of 18.30, 57 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for [(4E,8E)-2-[[(Z)-dotetracont-21-enoyl]amino]-3-hydroxypentadeca-4,8-dienyl] 2-(trimethylazaniumyl)ethyl phosphate is sourced from PubChem (CID 138285208), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).