2-[[(Z)-3-[(11Z,14Z,17Z,20Z,23Z)-hexacosa-11,14,17,20,23-pentaenoyl]oxy-2-[[(7E,9E)-nonadeca-7,9-dienoyl]amino]octadec-4-enoxy]-hydroxyphosphoryl]oxyethyl-trimethylazanium

C68H122N2O7P+ — CID 164509610

About 2-[[(Z)-3-[(11Z,14Z,17Z,20Z,23Z)-hexacosa-11,14,17,20,23-pentaenoyl]oxy-2-[[(7E,9E)-nonadeca-7,9-dienoyl]amino]octadec-4-enoxy]-hydroxyphosphoryl]oxyethyl-trimethylazanium

2-[[(Z)-3-[(11Z,14Z,17Z,20Z,23Z)-hexacosa-11,14,17,20,23-pentaenoyl]oxy-2-[[(7E,9E)-nonadeca-7,9-dienoyl]amino]octadec-4-enoxy]-hydroxyphosphoryl]oxyethyl-trimethylazanium (PubChem CID 164509610) has the molecular formula C68H122N2O7P+ and a molecular weight of 1110.70 g/mol. Its IUPAC name is 2-[[(Z)-3-[(11Z,14Z,17Z,20Z,23Z)-hexacosa-11,14,17,20,23-pentaenoyl]oxy-2-[[(7E,9E)-nonadeca-7,9-dienoyl]amino]octadec-4-enoxy]-hydroxyphosphoryl]oxyethyl-trimethylazanium.

Molecular Properties

• Compound Name: 2-[[(Z)-3-[(11Z,14Z,17Z,20Z,23Z)-hexacosa-11,14,17,20,23-pentaenoyl]oxy-2-[[(7E,9E)-nonadeca-7,9-dienoyl]amino]octadec-4-enoxy]-hydroxyphosphoryl]oxyethyl-trimethylazanium
• PubChem CID: 164509610
• Molecular Formula: C68H122N2O7P+
• Molecular Weight: 1110.70 g/mol
• Exact Mass: 1109.90
• IUPAC Name: 2-[[(Z)-3-[(11Z,14Z,17Z,20Z,23Z)-hexacosa-11,14,17,20,23-pentaenoyl]oxy-2-[[(7E,9E)-nonadeca-7,9-dienoyl]amino]octadec-4-enoxy]-hydroxyphosphoryl]oxyethyl-trimethylazanium
• SMILES: CC/C=C\C/C=C\C/C=C\C/C=C\C/C=C\CCCCCCCCCC(=O)OC(/C=C\CCCCCCCCCCCCC)C(COP(=O)(O)OCC[N+](C)(C)C)NC(=O)CCCCC/C=C/C=C/CCCCCCCCC
• InChI: InChI=1S/C68H121N2O7P/c1-7-10-13-16-19-22-25-28-30-32-33-34-35-36-37-38-40-43-46-49-52-55-58-61-68(72)77-66(59-56-53-50-47-44-41-27-24-21-18-15-12-9-3)65(64-76-78(73,74)75-63-62-70(4,5)6)69-67(71)60-57-54-51-48-45-42-39-31-29-26-23-20-17-14-11-8-2/h10,13,19,22,28,30-31,33-34,36-37,39,42,45,56,59,65-66H,7-9,11-12,14-18,20-21,23-27,29,32,35,38,40-41,43-44,46-55,57-58,60-64H2,1-6H3,(H-,69,71,73,74)/p+1/b13-10-,22-19-,30-28-,34-33-,37-36-,39-31+,45-42+,59-56-
• InChIKey: ZYCDYDQGNGJLKV-XFQFNQGISA-O
• XLogP: 19.95
• TPSA: 111.16 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 57
• Heavy Atoms: 78
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1110.70
LogP ≤ 5	19.95
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': 'polyene', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-[[(Z)-3-[(11Z,14Z,17Z,20Z,23Z)-hexacosa-11,14,17,20,23-pentaenoyl]oxy-2-[[(7E,9E)-nonadeca-7,9-dienoyl]amino]octadec-4-enoxy]-hydroxyphosphoryl]oxyethyl-trimethylazanium?

The IUPAC name of 2-[[(Z)-3-[(11Z,14Z,17Z,20Z,23Z)-hexacosa-11,14,17,20,23-pentaenoyl]oxy-2-[[(7E,9E)-nonadeca-7,9-dienoyl]amino]octadec-4-enoxy]-hydroxyphosphoryl]oxyethyl-trimethylazanium (CID 164509610) is 2-[[(Z)-3-[(11Z,14Z,17Z,20Z,23Z)-hexacosa-11,14,17,20,23-pentaenoyl]oxy-2-[[(7E,9E)-nonadeca-7,9-dienoyl]amino]octadec-4-enoxy]-hydroxyphosphoryl]oxyethyl-trimethylazanium.

What is the SMILES notation for 2-[[(Z)-3-[(11Z,14Z,17Z,20Z,23Z)-hexacosa-11,14,17,20,23-pentaenoyl]oxy-2-[[(7E,9E)-nonadeca-7,9-dienoyl]amino]octadec-4-enoxy]-hydroxyphosphoryl]oxyethyl-trimethylazanium?

The canonical SMILES for 2-[[(Z)-3-[(11Z,14Z,17Z,20Z,23Z)-hexacosa-11,14,17,20,23-pentaenoyl]oxy-2-[[(7E,9E)-nonadeca-7,9-dienoyl]amino]octadec-4-enoxy]-hydroxyphosphoryl]oxyethyl-trimethylazanium is CC/C=C\C/C=C\C/C=C\C/C=C\C/C=C\CCCCCCCCCC(=O)OC(/C=C\CCCCCCCCCCCCC)C(COP(=O)(O)OCC[N+](C)(C)C)NC(=O)CCCCC/C=C/C=C/CCCCCCCCC.

What is the InChIKey of 2-[[(Z)-3-[(11Z,14Z,17Z,20Z,23Z)-hexacosa-11,14,17,20,23-pentaenoyl]oxy-2-[[(7E,9E)-nonadeca-7,9-dienoyl]amino]octadec-4-enoxy]-hydroxyphosphoryl]oxyethyl-trimethylazanium?

The InChIKey is ZYCDYDQGNGJLKV-XFQFNQGISA-O. The full InChI is InChI=1S/C68H121N2O7P/c1-7-10-13-16-19-22-25-28-30-32-33-34-35-36-37-38-40-43-46-49-52-55-58-61-68(72)77-66(59-56-53-50-47-44-41-27-24-21-18-15-12-9-3)65(64-76-78(73,74)75-63-62-70(4,5)6)69-67(71)60-57-54-51-48-45-42-39-31-29-26-23-20-17-14-11-8-2/h10,13,19,22,28,30-31,33-34,36-37,39,42,45,56,59,65-66H,7-9,11-12,14-18,20-21,23-27,29,32,35,38,40-41,43-44,46-55,57-58,60-64H2,1-6H3,(H-,69,71,73,74)/p+1/b13-10-,22-19-,30-28-,34-33-,37-36-,39-31+,45-42+,59-56-.

What are the key properties of 2-[[(Z)-3-[(11Z,14Z,17Z,20Z,23Z)-hexacosa-11,14,17,20,23-pentaenoyl]oxy-2-[[(7E,9E)-nonadeca-7,9-dienoyl]amino]octadec-4-enoxy]-hydroxyphosphoryl]oxyethyl-trimethylazanium?

2-[[(Z)-3-[(11Z,14Z,17Z,20Z,23Z)-hexacosa-11,14,17,20,23-pentaenoyl]oxy-2-[[(7E,9E)-nonadeca-7,9-dienoyl]amino]octadec-4-enoxy]-hydroxyphosphoryl]oxyethyl-trimethylazanium has a molecular weight of 1110.70 g/mol, XLogP of 19.95, 57 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[[(Z)-3-[(11Z,14Z,17Z,20Z,23Z)-hexacosa-11,14,17,20,23-pentaenoyl]oxy-2-[[(7E,9E)-nonadeca-7,9-dienoyl]amino]octadec-4-enoxy]-hydroxyphosphoryl]oxyethyl-trimethylazanium is sourced from PubChem (CID 164509610), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).