2-[hydroxy-[(Z)-2-[[(19Z,22Z)-octacosa-19,22-dienoyl]amino]-3-[(9Z,12Z,15Z,18Z)-tetracosa-9,12,15,18-tetraenoyl]oxyhexadec-4-enoxy]phosphoryl]oxyethyl-trimethylazanium

C73H134N2O7P+ — CID 164503447

About 2-[hydroxy-[(Z)-2-[[(19Z,22Z)-octacosa-19,22-dienoyl]amino]-3-[(9Z,12Z,15Z,18Z)-tetracosa-9,12,15,18-tetraenoyl]oxyhexadec-4-enoxy]phosphoryl]oxyethyl-trimethylazanium

2-[hydroxy-[(Z)-2-[[(19Z,22Z)-octacosa-19,22-dienoyl]amino]-3-[(9Z,12Z,15Z,18Z)-tetracosa-9,12,15,18-tetraenoyl]oxyhexadec-4-enoxy]phosphoryl]oxyethyl-trimethylazanium (PubChem CID 164503447) has the molecular formula C73H134N2O7P+ and a molecular weight of 1182.86 g/mol. Its IUPAC name is 2-[hydroxy-[(Z)-2-[[(19Z,22Z)-octacosa-19,22-dienoyl]amino]-3-[(9Z,12Z,15Z,18Z)-tetracosa-9,12,15,18-tetraenoyl]oxyhexadec-4-enoxy]phosphoryl]oxyethyl-trimethylazanium.

Molecular Properties

• Compound Name: 2-[hydroxy-[(Z)-2-[[(19Z,22Z)-octacosa-19,22-dienoyl]amino]-3-[(9Z,12Z,15Z,18Z)-tetracosa-9,12,15,18-tetraenoyl]oxyhexadec-4-enoxy]phosphoryl]oxyethyl-trimethylazanium
• PubChem CID: 164503447
• Molecular Formula: C73H134N2O7P+
• Molecular Weight: 1182.86 g/mol
• Exact Mass: 1181.99
• IUPAC Name: 2-[hydroxy-[(Z)-2-[[(19Z,22Z)-octacosa-19,22-dienoyl]amino]-3-[(9Z,12Z,15Z,18Z)-tetracosa-9,12,15,18-tetraenoyl]oxyhexadec-4-enoxy]phosphoryl]oxyethyl-trimethylazanium
• SMILES: CCCCC/C=C\C/C=C\C/C=C\C/C=C\CCCCCCCC(=O)OC(/C=C\CCCCCCCCCCC)C(COP(=O)(O)OCC[N+](C)(C)C)NC(=O)CCCCCCCCCCCCCCCCC/C=C\C/C=C\CCCCC
• InChI: InChI=1S/C73H133N2O7P/c1-7-10-13-16-19-22-25-27-29-31-33-35-36-37-38-40-41-43-45-47-50-53-56-59-62-65-72(76)74-70(69-81-83(78,79)80-68-67-75(4,5)6)71(64-61-58-55-52-49-24-21-18-15-12-9-3)82-73(77)66-63-60-57-54-51-48-46-44-42-39-34-32-30-28-26-23-20-17-14-11-8-2/h19-20,22-23,27-30,34,39,44,46,61,64,70-71H,7-18,21,24-26,31-33,35-38,40-43,45,47-60,62-63,65-69H2,1-6H3,(H-,74,76,78,79)/p+1/b22-19-,23-20-,29-27-,30-28-,39-34-,46-44-,64-61-
• InChIKey: ZMBXTXPODVIZEU-XYPQFFLZSA-O
• XLogP: 22.12
• TPSA: 111.16 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 63
• Heavy Atoms: 83
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1182.86
LogP ≤ 5	22.12
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-[hydroxy-[(Z)-2-[[(19Z,22Z)-octacosa-19,22-dienoyl]amino]-3-[(9Z,12Z,15Z,18Z)-tetracosa-9,12,15,18-tetraenoyl]oxyhexadec-4-enoxy]phosphoryl]oxyethyl-trimethylazanium?

The IUPAC name of 2-[hydroxy-[(Z)-2-[[(19Z,22Z)-octacosa-19,22-dienoyl]amino]-3-[(9Z,12Z,15Z,18Z)-tetracosa-9,12,15,18-tetraenoyl]oxyhexadec-4-enoxy]phosphoryl]oxyethyl-trimethylazanium (CID 164503447) is 2-[hydroxy-[(Z)-2-[[(19Z,22Z)-octacosa-19,22-dienoyl]amino]-3-[(9Z,12Z,15Z,18Z)-tetracosa-9,12,15,18-tetraenoyl]oxyhexadec-4-enoxy]phosphoryl]oxyethyl-trimethylazanium.

What is the SMILES notation for 2-[hydroxy-[(Z)-2-[[(19Z,22Z)-octacosa-19,22-dienoyl]amino]-3-[(9Z,12Z,15Z,18Z)-tetracosa-9,12,15,18-tetraenoyl]oxyhexadec-4-enoxy]phosphoryl]oxyethyl-trimethylazanium?

The canonical SMILES for 2-[hydroxy-[(Z)-2-[[(19Z,22Z)-octacosa-19,22-dienoyl]amino]-3-[(9Z,12Z,15Z,18Z)-tetracosa-9,12,15,18-tetraenoyl]oxyhexadec-4-enoxy]phosphoryl]oxyethyl-trimethylazanium is CCCCC/C=C\C/C=C\C/C=C\C/C=C\CCCCCCCC(=O)OC(/C=C\CCCCCCCCCCC)C(COP(=O)(O)OCC[N+](C)(C)C)NC(=O)CCCCCCCCCCCCCCCCC/C=C\C/C=C\CCCCC.

What is the InChIKey of 2-[hydroxy-[(Z)-2-[[(19Z,22Z)-octacosa-19,22-dienoyl]amino]-3-[(9Z,12Z,15Z,18Z)-tetracosa-9,12,15,18-tetraenoyl]oxyhexadec-4-enoxy]phosphoryl]oxyethyl-trimethylazanium?

The InChIKey is ZMBXTXPODVIZEU-XYPQFFLZSA-O. The full InChI is InChI=1S/C73H133N2O7P/c1-7-10-13-16-19-22-25-27-29-31-33-35-36-37-38-40-41-43-45-47-50-53-56-59-62-65-72(76)74-70(69-81-83(78,79)80-68-67-75(4,5)6)71(64-61-58-55-52-49-24-21-18-15-12-9-3)82-73(77)66-63-60-57-54-51-48-46-44-42-39-34-32-30-28-26-23-20-17-14-11-8-2/h19-20,22-23,27-30,34,39,44,46,61,64,70-71H,7-18,21,24-26,31-33,35-38,40-43,45,47-60,62-63,65-69H2,1-6H3,(H-,74,76,78,79)/p+1/b22-19-,23-20-,29-27-,30-28-,39-34-,46-44-,64-61-.

What are the key properties of 2-[hydroxy-[(Z)-2-[[(19Z,22Z)-octacosa-19,22-dienoyl]amino]-3-[(9Z,12Z,15Z,18Z)-tetracosa-9,12,15,18-tetraenoyl]oxyhexadec-4-enoxy]phosphoryl]oxyethyl-trimethylazanium?

2-[hydroxy-[(Z)-2-[[(19Z,22Z)-octacosa-19,22-dienoyl]amino]-3-[(9Z,12Z,15Z,18Z)-tetracosa-9,12,15,18-tetraenoyl]oxyhexadec-4-enoxy]phosphoryl]oxyethyl-trimethylazanium has a molecular weight of 1182.86 g/mol, XLogP of 22.12, 63 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[hydroxy-[(Z)-2-[[(19Z,22Z)-octacosa-19,22-dienoyl]amino]-3-[(9Z,12Z,15Z,18Z)-tetracosa-9,12,15,18-tetraenoyl]oxyhexadec-4-enoxy]phosphoryl]oxyethyl-trimethylazanium is sourced from PubChem (CID 164503447), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).