2-[[(E)-2-[[(7Z,10Z,13Z,16Z,19Z)-docosa-7,10,13,16,19-pentaenoyl]amino]-3-hexacosanoyloxyhexadec-4-enoxy]-hydroxyphosphoryl]oxyethyl-trimethylazanium

C69H128N2O7P+ — CID 164501444

About 2-[[(E)-2-[[(7Z,10Z,13Z,16Z,19Z)-docosa-7,10,13,16,19-pentaenoyl]amino]-3-hexacosanoyloxyhexadec-4-enoxy]-hydroxyphosphoryl]oxyethyl-trimethylazanium

2-[[(E)-2-[[(7Z,10Z,13Z,16Z,19Z)-docosa-7,10,13,16,19-pentaenoyl]amino]-3-hexacosanoyloxyhexadec-4-enoxy]-hydroxyphosphoryl]oxyethyl-trimethylazanium (PubChem CID 164501444) has the molecular formula C69H128N2O7P+ and a molecular weight of 1128.76 g/mol. Its IUPAC name is 2-[[(E)-2-[[(7Z,10Z,13Z,16Z,19Z)-docosa-7,10,13,16,19-pentaenoyl]amino]-3-hexacosanoyloxyhexadec-4-enoxy]-hydroxyphosphoryl]oxyethyl-trimethylazanium.

Molecular Properties

• Compound Name: 2-[[(E)-2-[[(7Z,10Z,13Z,16Z,19Z)-docosa-7,10,13,16,19-pentaenoyl]amino]-3-hexacosanoyloxyhexadec-4-enoxy]-hydroxyphosphoryl]oxyethyl-trimethylazanium
• PubChem CID: 164501444
• Molecular Formula: C69H128N2O7P+
• Molecular Weight: 1128.76 g/mol
• Exact Mass: 1127.95
• IUPAC Name: 2-[[(E)-2-[[(7Z,10Z,13Z,16Z,19Z)-docosa-7,10,13,16,19-pentaenoyl]amino]-3-hexacosanoyloxyhexadec-4-enoxy]-hydroxyphosphoryl]oxyethyl-trimethylazanium
• SMILES: CC/C=C\C/C=C\C/C=C\C/C=C\C/C=C\CCCCCC(=O)NC(COP(=O)(O)OCC[N+](C)(C)C)C(/C=C/CCCCCCCCCCC)OC(=O)CCCCCCCCCCCCCCCCCCCCCCCCC
• InChI: InChI=1S/C69H127N2O7P/c1-7-10-13-16-19-22-25-27-29-31-33-34-35-36-38-40-42-44-47-50-53-56-59-62-69(73)78-67(60-57-54-51-48-45-24-21-18-15-12-9-3)66(65-77-79(74,75)76-64-63-71(4,5)6)70-68(72)61-58-55-52-49-46-43-41-39-37-32-30-28-26-23-20-17-14-11-8-2/h11,14,20,23,28,30,37,39,43,46,57,60,66-67H,7-10,12-13,15-19,21-22,24-27,29,31-36,38,40-42,44-45,47-56,58-59,61-65H2,1-6H3,(H-,70,72,74,75)/p+1/b14-11-,23-20-,30-28-,39-37-,46-43-,60-57+
• InChIKey: ZIFBZKDRKTXXSW-IJKSQJEOSA-O
• XLogP: 20.78
• TPSA: 111.16 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 60
• Heavy Atoms: 79
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1128.76
LogP ≤ 5	20.78
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 2-[[(E)-2-[[(7Z,10Z,13Z,16Z,19Z)-docosa-7,10,13,16,19-pentaenoyl]amino]-3-hexacosanoyloxyhexadec-4-enoxy]-hydroxyphosphoryl]oxyethyl-trimethylazanium?

The IUPAC name of 2-[[(E)-2-[[(7Z,10Z,13Z,16Z,19Z)-docosa-7,10,13,16,19-pentaenoyl]amino]-3-hexacosanoyloxyhexadec-4-enoxy]-hydroxyphosphoryl]oxyethyl-trimethylazanium (CID 164501444) is 2-[[(E)-2-[[(7Z,10Z,13Z,16Z,19Z)-docosa-7,10,13,16,19-pentaenoyl]amino]-3-hexacosanoyloxyhexadec-4-enoxy]-hydroxyphosphoryl]oxyethyl-trimethylazanium.

What is the SMILES notation for 2-[[(E)-2-[[(7Z,10Z,13Z,16Z,19Z)-docosa-7,10,13,16,19-pentaenoyl]amino]-3-hexacosanoyloxyhexadec-4-enoxy]-hydroxyphosphoryl]oxyethyl-trimethylazanium?

The canonical SMILES for 2-[[(E)-2-[[(7Z,10Z,13Z,16Z,19Z)-docosa-7,10,13,16,19-pentaenoyl]amino]-3-hexacosanoyloxyhexadec-4-enoxy]-hydroxyphosphoryl]oxyethyl-trimethylazanium is CC/C=C\C/C=C\C/C=C\C/C=C\C/C=C\CCCCCC(=O)NC(COP(=O)(O)OCC[N+](C)(C)C)C(/C=C/CCCCCCCCCCC)OC(=O)CCCCCCCCCCCCCCCCCCCCCCCCC.

What is the InChIKey of 2-[[(E)-2-[[(7Z,10Z,13Z,16Z,19Z)-docosa-7,10,13,16,19-pentaenoyl]amino]-3-hexacosanoyloxyhexadec-4-enoxy]-hydroxyphosphoryl]oxyethyl-trimethylazanium?

The InChIKey is ZIFBZKDRKTXXSW-IJKSQJEOSA-O. The full InChI is InChI=1S/C69H127N2O7P/c1-7-10-13-16-19-22-25-27-29-31-33-34-35-36-38-40-42-44-47-50-53-56-59-62-69(73)78-67(60-57-54-51-48-45-24-21-18-15-12-9-3)66(65-77-79(74,75)76-64-63-71(4,5)6)70-68(72)61-58-55-52-49-46-43-41-39-37-32-30-28-26-23-20-17-14-11-8-2/h11,14,20,23,28,30,37,39,43,46,57,60,66-67H,7-10,12-13,15-19,21-22,24-27,29,31-36,38,40-42,44-45,47-56,58-59,61-65H2,1-6H3,(H-,70,72,74,75)/p+1/b14-11-,23-20-,30-28-,39-37-,46-43-,60-57+.

What are the key properties of 2-[[(E)-2-[[(7Z,10Z,13Z,16Z,19Z)-docosa-7,10,13,16,19-pentaenoyl]amino]-3-hexacosanoyloxyhexadec-4-enoxy]-hydroxyphosphoryl]oxyethyl-trimethylazanium?

2-[[(E)-2-[[(7Z,10Z,13Z,16Z,19Z)-docosa-7,10,13,16,19-pentaenoyl]amino]-3-hexacosanoyloxyhexadec-4-enoxy]-hydroxyphosphoryl]oxyethyl-trimethylazanium has a molecular weight of 1128.76 g/mol, XLogP of 20.78, 60 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[[(E)-2-[[(7Z,10Z,13Z,16Z,19Z)-docosa-7,10,13,16,19-pentaenoyl]amino]-3-hexacosanoyloxyhexadec-4-enoxy]-hydroxyphosphoryl]oxyethyl-trimethylazanium is sourced from PubChem (CID 164501444), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).