2-[hydroxy-[3-[(Z)-nonadec-9-enoyl]oxy-2-[(11Z,14Z,17Z,20Z,23Z,26Z,29Z,32Z,35Z,38Z,41Z)-tetratetraconta-11,14,17,20,23,26,29,32,35,38,41-undecaenoyl]oxypropoxy]phosphoryl]oxyethyl-trimethylazanium

C71H119NO8P+ — CID 164504093

About 2-[hydroxy-[3-[(Z)-nonadec-9-enoyl]oxy-2-[(11Z,14Z,17Z,20Z,23Z,26Z,29Z,32Z,35Z,38Z,41Z)-tetratetraconta-11,14,17,20,23,26,29,32,35,38,41-undecaenoyl]oxypropoxy]phosphoryl]oxyethyl-trimethylazanium

2-[hydroxy-[3-[(Z)-nonadec-9-enoyl]oxy-2-[(11Z,14Z,17Z,20Z,23Z,26Z,29Z,32Z,35Z,38Z,41Z)-tetratetraconta-11,14,17,20,23,26,29,32,35,38,41-undecaenoyl]oxypropoxy]phosphoryl]oxyethyl-trimethylazanium (PubChem CID 164504093) has the molecular formula C71H119NO8P+ and a molecular weight of 1145.71 g/mol. Its IUPAC name is 2-[hydroxy-[3-[(Z)-nonadec-9-enoyl]oxy-2-[(11Z,14Z,17Z,20Z,23Z,26Z,29Z,32Z,35Z,38Z,41Z)-tetratetraconta-11,14,17,20,23,26,29,32,35,38,41-undecaenoyl]oxypropoxy]phosphoryl]oxyethyl-trimethylazanium.

Molecular Properties

• Compound Name: 2-[hydroxy-[3-[(Z)-nonadec-9-enoyl]oxy-2-[(11Z,14Z,17Z,20Z,23Z,26Z,29Z,32Z,35Z,38Z,41Z)-tetratetraconta-11,14,17,20,23,26,29,32,35,38,41-undecaenoyl]oxypropoxy]phosphoryl]oxyethyl-trimethylazanium
• PubChem CID: 164504093
• Molecular Formula: C71H119NO8P+
• Molecular Weight: 1145.71 g/mol
• Exact Mass: 1144.87
• IUPAC Name: 2-[hydroxy-[3-[(Z)-nonadec-9-enoyl]oxy-2-[(11Z,14Z,17Z,20Z,23Z,26Z,29Z,32Z,35Z,38Z,41Z)-tetratetraconta-11,14,17,20,23,26,29,32,35,38,41-undecaenoyl]oxypropoxy]phosphoryl]oxyethyl-trimethylazanium
• SMILES: CC/C=C\C/C=C\C/C=C\C/C=C\C/C=C\C/C=C\C/C=C\C/C=C\C/C=C\C/C=C\C/C=C\CCCCCCCCCC(=O)OC(COC(=O)CCCCCCC/C=C\CCCCCCCCC)COP(=O)(O)OCC[N+](C)(C)C
• InChI: InChI=1S/C71H118NO8P/c1-6-8-10-12-14-16-18-20-22-24-25-26-27-28-29-30-31-32-33-34-35-36-37-38-39-40-41-42-43-44-45-46-47-48-50-52-54-56-58-60-62-64-71(74)80-69(68-79-81(75,76)78-66-65-72(3,4)5)67-77-70(73)63-61-59-57-55-53-51-49-23-21-19-17-15-13-11-9-7-2/h8,10,14,16,20,22-23,25-26,28-29,31-32,34-35,37-38,40-41,43-44,46-47,49,69H,6-7,9,11-13,15,17-19,21,24,27,30,33,36,39,42,45,48,50-68H2,1-5H3/p+1/b10-8-,16-14-,22-20-,26-25-,29-28-,32-31-,35-34-,38-37-,41-40-,44-43-,47-46-,49-23-
• InChIKey: ZNJJQVVOZFRYHO-OYQIIQJKSA-O
• XLogP: 20.65
• TPSA: 108.36 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 57
• Heavy Atoms: 81
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1145.71
LogP ≤ 5	20.65
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

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-[hydroxy-[3-[(Z)-nonadec-9-enoyl]oxy-2-[(11Z,14Z,17Z,20Z,23Z,26Z,29Z,32Z,35Z,38Z,41Z)-tetratetraconta-11,14,17,20,23,26,29,32,35,38,41-undecaenoyl]oxypropoxy]phosphoryl]oxyethyl-trimethylazanium?

The IUPAC name of 2-[hydroxy-[3-[(Z)-nonadec-9-enoyl]oxy-2-[(11Z,14Z,17Z,20Z,23Z,26Z,29Z,32Z,35Z,38Z,41Z)-tetratetraconta-11,14,17,20,23,26,29,32,35,38,41-undecaenoyl]oxypropoxy]phosphoryl]oxyethyl-trimethylazanium (CID 164504093) is 2-[hydroxy-[3-[(Z)-nonadec-9-enoyl]oxy-2-[(11Z,14Z,17Z,20Z,23Z,26Z,29Z,32Z,35Z,38Z,41Z)-tetratetraconta-11,14,17,20,23,26,29,32,35,38,41-undecaenoyl]oxypropoxy]phosphoryl]oxyethyl-trimethylazanium.

What is the SMILES notation for 2-[hydroxy-[3-[(Z)-nonadec-9-enoyl]oxy-2-[(11Z,14Z,17Z,20Z,23Z,26Z,29Z,32Z,35Z,38Z,41Z)-tetratetraconta-11,14,17,20,23,26,29,32,35,38,41-undecaenoyl]oxypropoxy]phosphoryl]oxyethyl-trimethylazanium?

The canonical SMILES for 2-[hydroxy-[3-[(Z)-nonadec-9-enoyl]oxy-2-[(11Z,14Z,17Z,20Z,23Z,26Z,29Z,32Z,35Z,38Z,41Z)-tetratetraconta-11,14,17,20,23,26,29,32,35,38,41-undecaenoyl]oxypropoxy]phosphoryl]oxyethyl-trimethylazanium is CC/C=C\C/C=C\C/C=C\C/C=C\C/C=C\C/C=C\C/C=C\C/C=C\C/C=C\C/C=C\C/C=C\CCCCCCCCCC(=O)OC(COC(=O)CCCCCCC/C=C\CCCCCCCCC)COP(=O)(O)OCC[N+](C)(C)C.

What is the InChIKey of 2-[hydroxy-[3-[(Z)-nonadec-9-enoyl]oxy-2-[(11Z,14Z,17Z,20Z,23Z,26Z,29Z,32Z,35Z,38Z,41Z)-tetratetraconta-11,14,17,20,23,26,29,32,35,38,41-undecaenoyl]oxypropoxy]phosphoryl]oxyethyl-trimethylazanium?

The InChIKey is ZNJJQVVOZFRYHO-OYQIIQJKSA-O. The full InChI is InChI=1S/C71H118NO8P/c1-6-8-10-12-14-16-18-20-22-24-25-26-27-28-29-30-31-32-33-34-35-36-37-38-39-40-41-42-43-44-45-46-47-48-50-52-54-56-58-60-62-64-71(74)80-69(68-79-81(75,76)78-66-65-72(3,4)5)67-77-70(73)63-61-59-57-55-53-51-49-23-21-19-17-15-13-11-9-7-2/h8,10,14,16,20,22-23,25-26,28-29,31-32,34-35,37-38,40-41,43-44,46-47,49,69H,6-7,9,11-13,15,17-19,21,24,27,30,33,36,39,42,45,48,50-68H2,1-5H3/p+1/b10-8-,16-14-,22-20-,26-25-,29-28-,32-31-,35-34-,38-37-,41-40-,44-43-,47-46-,49-23-.

What are the key properties of 2-[hydroxy-[3-[(Z)-nonadec-9-enoyl]oxy-2-[(11Z,14Z,17Z,20Z,23Z,26Z,29Z,32Z,35Z,38Z,41Z)-tetratetraconta-11,14,17,20,23,26,29,32,35,38,41-undecaenoyl]oxypropoxy]phosphoryl]oxyethyl-trimethylazanium?

2-[hydroxy-[3-[(Z)-nonadec-9-enoyl]oxy-2-[(11Z,14Z,17Z,20Z,23Z,26Z,29Z,32Z,35Z,38Z,41Z)-tetratetraconta-11,14,17,20,23,26,29,32,35,38,41-undecaenoyl]oxypropoxy]phosphoryl]oxyethyl-trimethylazanium has a molecular weight of 1145.71 g/mol, XLogP of 20.65, 57 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[hydroxy-[3-[(Z)-nonadec-9-enoyl]oxy-2-[(11Z,14Z,17Z,20Z,23Z,26Z,29Z,32Z,35Z,38Z,41Z)-tetratetraconta-11,14,17,20,23,26,29,32,35,38,41-undecaenoyl]oxypropoxy]phosphoryl]oxyethyl-trimethylazanium is sourced from PubChem (CID 164504093), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).