2-[[(Z)-3-[(Z)-heptadec-7-enoyl]oxy-2-[[(15Z,18Z,21Z,24Z)-triaconta-15,18,21,24-tetraenoyl]amino]octadec-4-enoxy]-hydroxyphosphoryl]oxyethyl-trimethylazanium

C70H130N2O7P+ — CID 164506748

About 2-[[(Z)-3-[(Z)-heptadec-7-enoyl]oxy-2-[[(15Z,18Z,21Z,24Z)-triaconta-15,18,21,24-tetraenoyl]amino]octadec-4-enoxy]-hydroxyphosphoryl]oxyethyl-trimethylazanium

2-[[(Z)-3-[(Z)-heptadec-7-enoyl]oxy-2-[[(15Z,18Z,21Z,24Z)-triaconta-15,18,21,24-tetraenoyl]amino]octadec-4-enoxy]-hydroxyphosphoryl]oxyethyl-trimethylazanium (PubChem CID 164506748) has the molecular formula C70H130N2O7P+ and a molecular weight of 1142.79 g/mol. Its IUPAC name is 2-[[(Z)-3-[(Z)-heptadec-7-enoyl]oxy-2-[[(15Z,18Z,21Z,24Z)-triaconta-15,18,21,24-tetraenoyl]amino]octadec-4-enoxy]-hydroxyphosphoryl]oxyethyl-trimethylazanium.

Molecular Properties

• Compound Name: 2-[[(Z)-3-[(Z)-heptadec-7-enoyl]oxy-2-[[(15Z,18Z,21Z,24Z)-triaconta-15,18,21,24-tetraenoyl]amino]octadec-4-enoxy]-hydroxyphosphoryl]oxyethyl-trimethylazanium
• PubChem CID: 164506748
• Molecular Formula: C70H130N2O7P+
• Molecular Weight: 1142.79 g/mol
• Exact Mass: 1141.96
• IUPAC Name: 2-[[(Z)-3-[(Z)-heptadec-7-enoyl]oxy-2-[[(15Z,18Z,21Z,24Z)-triaconta-15,18,21,24-tetraenoyl]amino]octadec-4-enoxy]-hydroxyphosphoryl]oxyethyl-trimethylazanium
• SMILES: CCCCC/C=C\C/C=C\C/C=C\C/C=C\CCCCCCCCCCCCCC(=O)NC(COP(=O)(O)OCC[N+](C)(C)C)C(/C=C\CCCCCCCCCCCCC)OC(=O)CCCCC/C=C\CCCCCCCCC
• InChI: InChI=1S/C70H129N2O7P/c1-7-10-13-16-19-22-25-28-30-31-32-33-34-35-36-37-38-39-40-41-42-44-47-50-53-56-59-62-69(73)71-67(66-78-80(75,76)77-65-64-72(4,5)6)68(61-58-55-52-49-46-43-27-24-21-18-15-12-9-3)79-70(74)63-60-57-54-51-48-45-29-26-23-20-17-14-11-8-2/h19,22,28,30,32-33,35-36,45,48,58,61,67-68H,7-18,20-21,23-27,29,31,34,37-44,46-47,49-57,59-60,62-66H2,1-6H3,(H-,71,73,75,76)/p+1/b22-19-,30-28-,33-32-,36-35-,48-45-,61-58-
• InChIKey: ZSOHBZCCVDXIPB-PHXBTCIVSA-O
• XLogP: 21.17
• TPSA: 111.16 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 61
• Heavy Atoms: 80
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1142.79
LogP ≤ 5	21.17
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)-heptadec-7-enoyl]oxy-2-[[(15Z,18Z,21Z,24Z)-triaconta-15,18,21,24-tetraenoyl]amino]octadec-4-enoxy]-hydroxyphosphoryl]oxyethyl-trimethylazanium?

The IUPAC name of 2-[[(Z)-3-[(Z)-heptadec-7-enoyl]oxy-2-[[(15Z,18Z,21Z,24Z)-triaconta-15,18,21,24-tetraenoyl]amino]octadec-4-enoxy]-hydroxyphosphoryl]oxyethyl-trimethylazanium (CID 164506748) is 2-[[(Z)-3-[(Z)-heptadec-7-enoyl]oxy-2-[[(15Z,18Z,21Z,24Z)-triaconta-15,18,21,24-tetraenoyl]amino]octadec-4-enoxy]-hydroxyphosphoryl]oxyethyl-trimethylazanium.

What is the SMILES notation for 2-[[(Z)-3-[(Z)-heptadec-7-enoyl]oxy-2-[[(15Z,18Z,21Z,24Z)-triaconta-15,18,21,24-tetraenoyl]amino]octadec-4-enoxy]-hydroxyphosphoryl]oxyethyl-trimethylazanium?

The canonical SMILES for 2-[[(Z)-3-[(Z)-heptadec-7-enoyl]oxy-2-[[(15Z,18Z,21Z,24Z)-triaconta-15,18,21,24-tetraenoyl]amino]octadec-4-enoxy]-hydroxyphosphoryl]oxyethyl-trimethylazanium is CCCCC/C=C\C/C=C\C/C=C\C/C=C\CCCCCCCCCCCCCC(=O)NC(COP(=O)(O)OCC[N+](C)(C)C)C(/C=C\CCCCCCCCCCCCC)OC(=O)CCCCC/C=C\CCCCCCCCC.

What is the InChIKey of 2-[[(Z)-3-[(Z)-heptadec-7-enoyl]oxy-2-[[(15Z,18Z,21Z,24Z)-triaconta-15,18,21,24-tetraenoyl]amino]octadec-4-enoxy]-hydroxyphosphoryl]oxyethyl-trimethylazanium?

The InChIKey is ZSOHBZCCVDXIPB-PHXBTCIVSA-O. The full InChI is InChI=1S/C70H129N2O7P/c1-7-10-13-16-19-22-25-28-30-31-32-33-34-35-36-37-38-39-40-41-42-44-47-50-53-56-59-62-69(73)71-67(66-78-80(75,76)77-65-64-72(4,5)6)68(61-58-55-52-49-46-43-27-24-21-18-15-12-9-3)79-70(74)63-60-57-54-51-48-45-29-26-23-20-17-14-11-8-2/h19,22,28,30,32-33,35-36,45,48,58,61,67-68H,7-18,20-21,23-27,29,31,34,37-44,46-47,49-57,59-60,62-66H2,1-6H3,(H-,71,73,75,76)/p+1/b22-19-,30-28-,33-32-,36-35-,48-45-,61-58-.

What are the key properties of 2-[[(Z)-3-[(Z)-heptadec-7-enoyl]oxy-2-[[(15Z,18Z,21Z,24Z)-triaconta-15,18,21,24-tetraenoyl]amino]octadec-4-enoxy]-hydroxyphosphoryl]oxyethyl-trimethylazanium?

2-[[(Z)-3-[(Z)-heptadec-7-enoyl]oxy-2-[[(15Z,18Z,21Z,24Z)-triaconta-15,18,21,24-tetraenoyl]amino]octadec-4-enoxy]-hydroxyphosphoryl]oxyethyl-trimethylazanium has a molecular weight of 1142.79 g/mol, XLogP of 21.17, 61 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[[(Z)-3-[(Z)-heptadec-7-enoyl]oxy-2-[[(15Z,18Z,21Z,24Z)-triaconta-15,18,21,24-tetraenoyl]amino]octadec-4-enoxy]-hydroxyphosphoryl]oxyethyl-trimethylazanium is sourced from PubChem (CID 164506748), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).