2-[[(Z)-3-[(Z)-hexadec-7-enoyl]oxy-2-[[(9Z,12Z,15Z,18Z)-tetracosa-9,12,15,18-tetraenoyl]amino]hexadec-4-enoxy]-hydroxyphosphoryl]oxyethyl-trimethylazanium

C61H112N2O7P+ — CID 164505730

About 2-[[(Z)-3-[(Z)-hexadec-7-enoyl]oxy-2-[[(9Z,12Z,15Z,18Z)-tetracosa-9,12,15,18-tetraenoyl]amino]hexadec-4-enoxy]-hydroxyphosphoryl]oxyethyl-trimethylazanium

2-[[(Z)-3-[(Z)-hexadec-7-enoyl]oxy-2-[[(9Z,12Z,15Z,18Z)-tetracosa-9,12,15,18-tetraenoyl]amino]hexadec-4-enoxy]-hydroxyphosphoryl]oxyethyl-trimethylazanium (PubChem CID 164505730) has the molecular formula C61H112N2O7P+ and a molecular weight of 1016.55 g/mol. Its IUPAC name is 2-[[(Z)-3-[(Z)-hexadec-7-enoyl]oxy-2-[[(9Z,12Z,15Z,18Z)-tetracosa-9,12,15,18-tetraenoyl]amino]hexadec-4-enoxy]-hydroxyphosphoryl]oxyethyl-trimethylazanium.

Molecular Properties

• Compound Name: 2-[[(Z)-3-[(Z)-hexadec-7-enoyl]oxy-2-[[(9Z,12Z,15Z,18Z)-tetracosa-9,12,15,18-tetraenoyl]amino]hexadec-4-enoxy]-hydroxyphosphoryl]oxyethyl-trimethylazanium
• PubChem CID: 164505730
• Molecular Formula: C61H112N2O7P+
• Molecular Weight: 1016.55 g/mol
• Exact Mass: 1015.82
• IUPAC Name: 2-[[(Z)-3-[(Z)-hexadec-7-enoyl]oxy-2-[[(9Z,12Z,15Z,18Z)-tetracosa-9,12,15,18-tetraenoyl]amino]hexadec-4-enoxy]-hydroxyphosphoryl]oxyethyl-trimethylazanium
• SMILES: CCCCC/C=C\C/C=C\C/C=C\C/C=C\CCCCCCCC(=O)NC(COP(=O)(O)OCC[N+](C)(C)C)C(/C=C\CCCCCCCCCCC)OC(=O)CCCCC/C=C\CCCCCCCC
• InChI: InChI=1S/C61H111N2O7P/c1-7-10-13-16-19-22-25-27-28-29-30-31-32-33-34-36-38-41-44-47-50-53-60(64)62-58(57-69-71(66,67)68-56-55-63(4,5)6)59(52-49-46-43-40-37-24-21-18-15-12-9-3)70-61(65)54-51-48-45-42-39-35-26-23-20-17-14-11-8-2/h19,22,27-28,30-31,33-35,39,49,52,58-59H,7-18,20-21,23-26,29,32,36-38,40-48,50-51,53-57H2,1-6H3,(H-,62,64,66,67)/p+1/b22-19-,28-27-,31-30-,34-33-,39-35-,52-49-
• InChIKey: ZQORSJHNMYUODJ-WTZPHTAZSA-O
• XLogP: 17.66
• TPSA: 111.16 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 52
• Heavy Atoms: 71
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1016.55
LogP ≤ 5	17.66
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-[[(Z)-3-[(Z)-hexadec-7-enoyl]oxy-2-[[(9Z,12Z,15Z,18Z)-tetracosa-9,12,15,18-tetraenoyl]amino]hexadec-4-enoxy]-hydroxyphosphoryl]oxyethyl-trimethylazanium?

The IUPAC name of 2-[[(Z)-3-[(Z)-hexadec-7-enoyl]oxy-2-[[(9Z,12Z,15Z,18Z)-tetracosa-9,12,15,18-tetraenoyl]amino]hexadec-4-enoxy]-hydroxyphosphoryl]oxyethyl-trimethylazanium (CID 164505730) is 2-[[(Z)-3-[(Z)-hexadec-7-enoyl]oxy-2-[[(9Z,12Z,15Z,18Z)-tetracosa-9,12,15,18-tetraenoyl]amino]hexadec-4-enoxy]-hydroxyphosphoryl]oxyethyl-trimethylazanium.

What is the SMILES notation for 2-[[(Z)-3-[(Z)-hexadec-7-enoyl]oxy-2-[[(9Z,12Z,15Z,18Z)-tetracosa-9,12,15,18-tetraenoyl]amino]hexadec-4-enoxy]-hydroxyphosphoryl]oxyethyl-trimethylazanium?

The canonical SMILES for 2-[[(Z)-3-[(Z)-hexadec-7-enoyl]oxy-2-[[(9Z,12Z,15Z,18Z)-tetracosa-9,12,15,18-tetraenoyl]amino]hexadec-4-enoxy]-hydroxyphosphoryl]oxyethyl-trimethylazanium is CCCCC/C=C\C/C=C\C/C=C\C/C=C\CCCCCCCC(=O)NC(COP(=O)(O)OCC[N+](C)(C)C)C(/C=C\CCCCCCCCCCC)OC(=O)CCCCC/C=C\CCCCCCCC.

What is the InChIKey of 2-[[(Z)-3-[(Z)-hexadec-7-enoyl]oxy-2-[[(9Z,12Z,15Z,18Z)-tetracosa-9,12,15,18-tetraenoyl]amino]hexadec-4-enoxy]-hydroxyphosphoryl]oxyethyl-trimethylazanium?

The InChIKey is ZQORSJHNMYUODJ-WTZPHTAZSA-O. The full InChI is InChI=1S/C61H111N2O7P/c1-7-10-13-16-19-22-25-27-28-29-30-31-32-33-34-36-38-41-44-47-50-53-60(64)62-58(57-69-71(66,67)68-56-55-63(4,5)6)59(52-49-46-43-40-37-24-21-18-15-12-9-3)70-61(65)54-51-48-45-42-39-35-26-23-20-17-14-11-8-2/h19,22,27-28,30-31,33-35,39,49,52,58-59H,7-18,20-21,23-26,29,32,36-38,40-48,50-51,53-57H2,1-6H3,(H-,62,64,66,67)/p+1/b22-19-,28-27-,31-30-,34-33-,39-35-,52-49-.

What are the key properties of 2-[[(Z)-3-[(Z)-hexadec-7-enoyl]oxy-2-[[(9Z,12Z,15Z,18Z)-tetracosa-9,12,15,18-tetraenoyl]amino]hexadec-4-enoxy]-hydroxyphosphoryl]oxyethyl-trimethylazanium?

2-[[(Z)-3-[(Z)-hexadec-7-enoyl]oxy-2-[[(9Z,12Z,15Z,18Z)-tetracosa-9,12,15,18-tetraenoyl]amino]hexadec-4-enoxy]-hydroxyphosphoryl]oxyethyl-trimethylazanium has a molecular weight of 1016.55 g/mol, XLogP of 17.66, 52 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[[(Z)-3-[(Z)-hexadec-7-enoyl]oxy-2-[[(9Z,12Z,15Z,18Z)-tetracosa-9,12,15,18-tetraenoyl]amino]hexadec-4-enoxy]-hydroxyphosphoryl]oxyethyl-trimethylazanium is sourced from PubChem (CID 164505730), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).