2-[hydroxy-[(Z)-2-[[(Z)-octadec-11-enoyl]amino]-3-[(12Z,15Z,18Z)-tetracosa-12,15,18-trienoyl]oxyhexadec-4-enoxy]phosphoryl]oxyethyl-trimethylazanium

C63H118N2O7P+ — CID 164506299

About 2-[hydroxy-[(Z)-2-[[(Z)-octadec-11-enoyl]amino]-3-[(12Z,15Z,18Z)-tetracosa-12,15,18-trienoyl]oxyhexadec-4-enoxy]phosphoryl]oxyethyl-trimethylazanium

2-[hydroxy-[(Z)-2-[[(Z)-octadec-11-enoyl]amino]-3-[(12Z,15Z,18Z)-tetracosa-12,15,18-trienoyl]oxyhexadec-4-enoxy]phosphoryl]oxyethyl-trimethylazanium (PubChem CID 164506299) has the molecular formula C63H118N2O7P+ and a molecular weight of 1046.62 g/mol. Its IUPAC name is 2-[hydroxy-[(Z)-2-[[(Z)-octadec-11-enoyl]amino]-3-[(12Z,15Z,18Z)-tetracosa-12,15,18-trienoyl]oxyhexadec-4-enoxy]phosphoryl]oxyethyl-trimethylazanium.

Molecular Properties

• Compound Name: 2-[hydroxy-[(Z)-2-[[(Z)-octadec-11-enoyl]amino]-3-[(12Z,15Z,18Z)-tetracosa-12,15,18-trienoyl]oxyhexadec-4-enoxy]phosphoryl]oxyethyl-trimethylazanium
• PubChem CID: 164506299
• Molecular Formula: C63H118N2O7P+
• Molecular Weight: 1046.62 g/mol
• Exact Mass: 1045.87
• IUPAC Name: 2-[hydroxy-[(Z)-2-[[(Z)-octadec-11-enoyl]amino]-3-[(12Z,15Z,18Z)-tetracosa-12,15,18-trienoyl]oxyhexadec-4-enoxy]phosphoryl]oxyethyl-trimethylazanium
• SMILES: CCCCC/C=C\C/C=C\C/C=C\CCCCCCCCCCC(=O)OC(/C=C\CCCCCCCCCCC)C(COP(=O)(O)OCC[N+](C)(C)C)NC(=O)CCCCCCCCC/C=C\CCCCCC
• InChI: InChI=1S/C63H117N2O7P/c1-7-10-13-16-19-22-25-27-29-30-31-32-33-34-36-38-41-44-47-50-53-56-63(67)72-61(54-51-48-45-42-39-24-21-18-15-12-9-3)60(59-71-73(68,69)70-58-57-65(4,5)6)64-62(66)55-52-49-46-43-40-37-35-28-26-23-20-17-14-11-8-2/h19,22-23,26-27,29,31-32,51,54,60-61H,7-18,20-21,24-25,28,30,33-50,52-53,55-59H2,1-6H3,(H-,64,66,68,69)/p+1/b22-19-,26-23-,29-27-,32-31-,54-51-
• InChIKey: ZRQNAXBMRLCTHB-ZUOYHAOUSA-O
• XLogP: 18.67
• TPSA: 111.16 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 55
• Heavy Atoms: 73
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1046.62
LogP ≤ 5	18.67
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-[[(Z)-octadec-11-enoyl]amino]-3-[(12Z,15Z,18Z)-tetracosa-12,15,18-trienoyl]oxyhexadec-4-enoxy]phosphoryl]oxyethyl-trimethylazanium?

The IUPAC name of 2-[hydroxy-[(Z)-2-[[(Z)-octadec-11-enoyl]amino]-3-[(12Z,15Z,18Z)-tetracosa-12,15,18-trienoyl]oxyhexadec-4-enoxy]phosphoryl]oxyethyl-trimethylazanium (CID 164506299) is 2-[hydroxy-[(Z)-2-[[(Z)-octadec-11-enoyl]amino]-3-[(12Z,15Z,18Z)-tetracosa-12,15,18-trienoyl]oxyhexadec-4-enoxy]phosphoryl]oxyethyl-trimethylazanium.

What is the SMILES notation for 2-[hydroxy-[(Z)-2-[[(Z)-octadec-11-enoyl]amino]-3-[(12Z,15Z,18Z)-tetracosa-12,15,18-trienoyl]oxyhexadec-4-enoxy]phosphoryl]oxyethyl-trimethylazanium?

The canonical SMILES for 2-[hydroxy-[(Z)-2-[[(Z)-octadec-11-enoyl]amino]-3-[(12Z,15Z,18Z)-tetracosa-12,15,18-trienoyl]oxyhexadec-4-enoxy]phosphoryl]oxyethyl-trimethylazanium is CCCCC/C=C\C/C=C\C/C=C\CCCCCCCCCCC(=O)OC(/C=C\CCCCCCCCCCC)C(COP(=O)(O)OCC[N+](C)(C)C)NC(=O)CCCCCCCCC/C=C\CCCCCC.

What is the InChIKey of 2-[hydroxy-[(Z)-2-[[(Z)-octadec-11-enoyl]amino]-3-[(12Z,15Z,18Z)-tetracosa-12,15,18-trienoyl]oxyhexadec-4-enoxy]phosphoryl]oxyethyl-trimethylazanium?

The InChIKey is ZRQNAXBMRLCTHB-ZUOYHAOUSA-O. The full InChI is InChI=1S/C63H117N2O7P/c1-7-10-13-16-19-22-25-27-29-30-31-32-33-34-36-38-41-44-47-50-53-56-63(67)72-61(54-51-48-45-42-39-24-21-18-15-12-9-3)60(59-71-73(68,69)70-58-57-65(4,5)6)64-62(66)55-52-49-46-43-40-37-35-28-26-23-20-17-14-11-8-2/h19,22-23,26-27,29,31-32,51,54,60-61H,7-18,20-21,24-25,28,30,33-50,52-53,55-59H2,1-6H3,(H-,64,66,68,69)/p+1/b22-19-,26-23-,29-27-,32-31-,54-51-.

What are the key properties of 2-[hydroxy-[(Z)-2-[[(Z)-octadec-11-enoyl]amino]-3-[(12Z,15Z,18Z)-tetracosa-12,15,18-trienoyl]oxyhexadec-4-enoxy]phosphoryl]oxyethyl-trimethylazanium?

2-[hydroxy-[(Z)-2-[[(Z)-octadec-11-enoyl]amino]-3-[(12Z,15Z,18Z)-tetracosa-12,15,18-trienoyl]oxyhexadec-4-enoxy]phosphoryl]oxyethyl-trimethylazanium has a molecular weight of 1046.62 g/mol, XLogP of 18.67, 55 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[hydroxy-[(Z)-2-[[(Z)-octadec-11-enoyl]amino]-3-[(12Z,15Z,18Z)-tetracosa-12,15,18-trienoyl]oxyhexadec-4-enoxy]phosphoryl]oxyethyl-trimethylazanium is sourced from PubChem (CID 164506299), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).