2-[[(Z)-2-[[(11Z,14Z,17Z,20Z,23Z)-hexacosa-11,14,17,20,23-pentaenoyl]amino]-3-[(8Z,11Z,14Z)-icosa-8,11,14-trienoyl]oxyoctadec-4-enoxy]-hydroxyphosphoryl]oxyethyl-trimethylazanium

C69H122N2O7P+ — CID 164506476

About 2-[[(Z)-2-[[(11Z,14Z,17Z,20Z,23Z)-hexacosa-11,14,17,20,23-pentaenoyl]amino]-3-[(8Z,11Z,14Z)-icosa-8,11,14-trienoyl]oxyoctadec-4-enoxy]-hydroxyphosphoryl]oxyethyl-trimethylazanium

2-[[(Z)-2-[[(11Z,14Z,17Z,20Z,23Z)-hexacosa-11,14,17,20,23-pentaenoyl]amino]-3-[(8Z,11Z,14Z)-icosa-8,11,14-trienoyl]oxyoctadec-4-enoxy]-hydroxyphosphoryl]oxyethyl-trimethylazanium (PubChem CID 164506476) has the molecular formula C69H122N2O7P+ and a molecular weight of 1122.72 g/mol. Its IUPAC name is 2-[[(Z)-2-[[(11Z,14Z,17Z,20Z,23Z)-hexacosa-11,14,17,20,23-pentaenoyl]amino]-3-[(8Z,11Z,14Z)-icosa-8,11,14-trienoyl]oxyoctadec-4-enoxy]-hydroxyphosphoryl]oxyethyl-trimethylazanium.

Molecular Properties

• Compound Name: 2-[[(Z)-2-[[(11Z,14Z,17Z,20Z,23Z)-hexacosa-11,14,17,20,23-pentaenoyl]amino]-3-[(8Z,11Z,14Z)-icosa-8,11,14-trienoyl]oxyoctadec-4-enoxy]-hydroxyphosphoryl]oxyethyl-trimethylazanium
• PubChem CID: 164506476
• Molecular Formula: C69H122N2O7P+
• Molecular Weight: 1122.72 g/mol
• Exact Mass: 1121.90
• IUPAC Name: 2-[[(Z)-2-[[(11Z,14Z,17Z,20Z,23Z)-hexacosa-11,14,17,20,23-pentaenoyl]amino]-3-[(8Z,11Z,14Z)-icosa-8,11,14-trienoyl]oxyoctadec-4-enoxy]-hydroxyphosphoryl]oxyethyl-trimethylazanium
• SMILES: CC/C=C\C/C=C\C/C=C\C/C=C\C/C=C\CCCCCCCCCC(=O)NC(COP(=O)(O)OCC[N+](C)(C)C)C(/C=C\CCCCCCCCCCCCC)OC(=O)CCCCCC/C=C\C/C=C\C/C=C\CCCCC
• InChI: InChI=1S/C69H121N2O7P/c1-7-10-13-16-19-22-25-28-30-32-33-34-35-36-37-39-40-43-46-49-52-55-58-61-68(72)70-66(65-77-79(74,75)76-64-63-71(4,5)6)67(60-57-54-51-48-45-42-27-24-21-18-15-12-9-3)78-69(73)62-59-56-53-50-47-44-41-38-31-29-26-23-20-17-14-11-8-2/h10,13,19-20,22-23,28-31,33-34,36-37,41,44,57,60,66-67H,7-9,11-12,14-18,21,24-27,32,35,38-40,42-43,45-56,58-59,61-65H2,1-6H3,(H-,70,72,74,75)/p+1/b13-10-,22-19-,23-20-,30-28-,31-29-,34-33-,37-36-,44-41-,60-57-
• InChIKey: ZSALWTOPELRTLY-DWQNHASCSA-O
• XLogP: 20.11
• TPSA: 111.16 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 57
• Heavy Atoms: 79
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1122.72
LogP ≤ 5	20.11
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)-2-[[(11Z,14Z,17Z,20Z,23Z)-hexacosa-11,14,17,20,23-pentaenoyl]amino]-3-[(8Z,11Z,14Z)-icosa-8,11,14-trienoyl]oxyoctadec-4-enoxy]-hydroxyphosphoryl]oxyethyl-trimethylazanium?

The IUPAC name of 2-[[(Z)-2-[[(11Z,14Z,17Z,20Z,23Z)-hexacosa-11,14,17,20,23-pentaenoyl]amino]-3-[(8Z,11Z,14Z)-icosa-8,11,14-trienoyl]oxyoctadec-4-enoxy]-hydroxyphosphoryl]oxyethyl-trimethylazanium (CID 164506476) is 2-[[(Z)-2-[[(11Z,14Z,17Z,20Z,23Z)-hexacosa-11,14,17,20,23-pentaenoyl]amino]-3-[(8Z,11Z,14Z)-icosa-8,11,14-trienoyl]oxyoctadec-4-enoxy]-hydroxyphosphoryl]oxyethyl-trimethylazanium.

What is the SMILES notation for 2-[[(Z)-2-[[(11Z,14Z,17Z,20Z,23Z)-hexacosa-11,14,17,20,23-pentaenoyl]amino]-3-[(8Z,11Z,14Z)-icosa-8,11,14-trienoyl]oxyoctadec-4-enoxy]-hydroxyphosphoryl]oxyethyl-trimethylazanium?

The canonical SMILES for 2-[[(Z)-2-[[(11Z,14Z,17Z,20Z,23Z)-hexacosa-11,14,17,20,23-pentaenoyl]amino]-3-[(8Z,11Z,14Z)-icosa-8,11,14-trienoyl]oxyoctadec-4-enoxy]-hydroxyphosphoryl]oxyethyl-trimethylazanium is CC/C=C\C/C=C\C/C=C\C/C=C\C/C=C\CCCCCCCCCC(=O)NC(COP(=O)(O)OCC[N+](C)(C)C)C(/C=C\CCCCCCCCCCCCC)OC(=O)CCCCCC/C=C\C/C=C\C/C=C\CCCCC.

What is the InChIKey of 2-[[(Z)-2-[[(11Z,14Z,17Z,20Z,23Z)-hexacosa-11,14,17,20,23-pentaenoyl]amino]-3-[(8Z,11Z,14Z)-icosa-8,11,14-trienoyl]oxyoctadec-4-enoxy]-hydroxyphosphoryl]oxyethyl-trimethylazanium?

The InChIKey is ZSALWTOPELRTLY-DWQNHASCSA-O. The full InChI is InChI=1S/C69H121N2O7P/c1-7-10-13-16-19-22-25-28-30-32-33-34-35-36-37-39-40-43-46-49-52-55-58-61-68(72)70-66(65-77-79(74,75)76-64-63-71(4,5)6)67(60-57-54-51-48-45-42-27-24-21-18-15-12-9-3)78-69(73)62-59-56-53-50-47-44-41-38-31-29-26-23-20-17-14-11-8-2/h10,13,19-20,22-23,28-31,33-34,36-37,41,44,57,60,66-67H,7-9,11-12,14-18,21,24-27,32,35,38-40,42-43,45-56,58-59,61-65H2,1-6H3,(H-,70,72,74,75)/p+1/b13-10-,22-19-,23-20-,30-28-,31-29-,34-33-,37-36-,44-41-,60-57-.

What are the key properties of 2-[[(Z)-2-[[(11Z,14Z,17Z,20Z,23Z)-hexacosa-11,14,17,20,23-pentaenoyl]amino]-3-[(8Z,11Z,14Z)-icosa-8,11,14-trienoyl]oxyoctadec-4-enoxy]-hydroxyphosphoryl]oxyethyl-trimethylazanium?

2-[[(Z)-2-[[(11Z,14Z,17Z,20Z,23Z)-hexacosa-11,14,17,20,23-pentaenoyl]amino]-3-[(8Z,11Z,14Z)-icosa-8,11,14-trienoyl]oxyoctadec-4-enoxy]-hydroxyphosphoryl]oxyethyl-trimethylazanium has a molecular weight of 1122.72 g/mol, XLogP of 20.11, 57 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[[(Z)-2-[[(11Z,14Z,17Z,20Z,23Z)-hexacosa-11,14,17,20,23-pentaenoyl]amino]-3-[(8Z,11Z,14Z)-icosa-8,11,14-trienoyl]oxyoctadec-4-enoxy]-hydroxyphosphoryl]oxyethyl-trimethylazanium is sourced from PubChem (CID 164506476), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).