[(Z)-3-[(Z)-octadec-11-enoyl]oxy-2-[[(9Z,12Z,15Z,18Z,21Z)-tetracosa-9,12,15,18,21-pentaenoyl]amino]hexadec-4-enyl] 2-(trimethylazaniumyl)ethyl phosphate

C63H113N2O7P — CID 164507398

About [(Z)-3-[(Z)-octadec-11-enoyl]oxy-2-[[(9Z,12Z,15Z,18Z,21Z)-tetracosa-9,12,15,18,21-pentaenoyl]amino]hexadec-4-enyl] 2-(trimethylazaniumyl)ethyl phosphate

[(Z)-3-[(Z)-octadec-11-enoyl]oxy-2-[[(9Z,12Z,15Z,18Z,21Z)-tetracosa-9,12,15,18,21-pentaenoyl]amino]hexadec-4-enyl] 2-(trimethylazaniumyl)ethyl phosphate (PubChem CID 164507398) has the molecular formula C63H113N2O7P and a molecular weight of 1041.58 g/mol. Its IUPAC name is [(Z)-3-[(Z)-octadec-11-enoyl]oxy-2-[[(9Z,12Z,15Z,18Z,21Z)-tetracosa-9,12,15,18,21-pentaenoyl]amino]hexadec-4-enyl] 2-(trimethylazaniumyl)ethyl phosphate.

Molecular Properties

• Compound Name: [(Z)-3-[(Z)-octadec-11-enoyl]oxy-2-[[(9Z,12Z,15Z,18Z,21Z)-tetracosa-9,12,15,18,21-pentaenoyl]amino]hexadec-4-enyl] 2-(trimethylazaniumyl)ethyl phosphate
• PubChem CID: 164507398
• Molecular Formula: C63H113N2O7P
• Molecular Weight: 1041.58 g/mol
• Exact Mass: 1040.83
• IUPAC Name: [(Z)-3-[(Z)-octadec-11-enoyl]oxy-2-[[(9Z,12Z,15Z,18Z,21Z)-tetracosa-9,12,15,18,21-pentaenoyl]amino]hexadec-4-enyl] 2-(trimethylazaniumyl)ethyl phosphate
• SMILES: CC/C=C\C/C=C\C/C=C\C/C=C\C/C=C\CCCCCCCC(=O)NC(COP(=O)([O-])OCC[N+](C)(C)C)C(/C=C\CCCCCCCCCCC)OC(=O)CCCCCCCCC/C=C\CCCCCC
• InChI: InChI=1S/C63H113N2O7P/c1-7-10-13-16-19-22-25-27-29-30-31-32-33-34-36-37-40-43-46-49-52-55-62(66)64-60(59-71-73(68,69)70-58-57-65(4,5)6)61(54-51-48-45-42-39-24-21-18-15-12-9-3)72-63(67)56-53-50-47-44-41-38-35-28-26-23-20-17-14-11-8-2/h10,13,19,22-23,26-27,29,31-32,34,36,51,54,60-61H,7-9,11-12,14-18,20-21,24-25,28,30,33,35,37-50,52-53,55-59H2,1-6H3,(H-,64,66,68,69)/b13-10-,22-19-,26-23-,29-27-,32-31-,36-34-,54-51-
• InChIKey: ZTWNYFPSWRTLRB-LXCWELSKSA-N
• XLogP: 17.59
• TPSA: 113.99 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 53
• Heavy Atoms: 73
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1041.58
LogP ≤ 5	17.59
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 [(Z)-3-[(Z)-octadec-11-enoyl]oxy-2-[[(9Z,12Z,15Z,18Z,21Z)-tetracosa-9,12,15,18,21-pentaenoyl]amino]hexadec-4-enyl] 2-(trimethylazaniumyl)ethyl phosphate?

The IUPAC name of [(Z)-3-[(Z)-octadec-11-enoyl]oxy-2-[[(9Z,12Z,15Z,18Z,21Z)-tetracosa-9,12,15,18,21-pentaenoyl]amino]hexadec-4-enyl] 2-(trimethylazaniumyl)ethyl phosphate (CID 164507398) is [(Z)-3-[(Z)-octadec-11-enoyl]oxy-2-[[(9Z,12Z,15Z,18Z,21Z)-tetracosa-9,12,15,18,21-pentaenoyl]amino]hexadec-4-enyl] 2-(trimethylazaniumyl)ethyl phosphate.

What is the SMILES notation for [(Z)-3-[(Z)-octadec-11-enoyl]oxy-2-[[(9Z,12Z,15Z,18Z,21Z)-tetracosa-9,12,15,18,21-pentaenoyl]amino]hexadec-4-enyl] 2-(trimethylazaniumyl)ethyl phosphate?

The canonical SMILES for [(Z)-3-[(Z)-octadec-11-enoyl]oxy-2-[[(9Z,12Z,15Z,18Z,21Z)-tetracosa-9,12,15,18,21-pentaenoyl]amino]hexadec-4-enyl] 2-(trimethylazaniumyl)ethyl phosphate is CC/C=C\C/C=C\C/C=C\C/C=C\C/C=C\CCCCCCCC(=O)NC(COP(=O)([O-])OCC[N+](C)(C)C)C(/C=C\CCCCCCCCCCC)OC(=O)CCCCCCCCC/C=C\CCCCCC.

What is the InChIKey of [(Z)-3-[(Z)-octadec-11-enoyl]oxy-2-[[(9Z,12Z,15Z,18Z,21Z)-tetracosa-9,12,15,18,21-pentaenoyl]amino]hexadec-4-enyl] 2-(trimethylazaniumyl)ethyl phosphate?

The InChIKey is ZTWNYFPSWRTLRB-LXCWELSKSA-N. The full InChI is InChI=1S/C63H113N2O7P/c1-7-10-13-16-19-22-25-27-29-30-31-32-33-34-36-37-40-43-46-49-52-55-62(66)64-60(59-71-73(68,69)70-58-57-65(4,5)6)61(54-51-48-45-42-39-24-21-18-15-12-9-3)72-63(67)56-53-50-47-44-41-38-35-28-26-23-20-17-14-11-8-2/h10,13,19,22-23,26-27,29,31-32,34,36,51,54,60-61H,7-9,11-12,14-18,20-21,24-25,28,30,33,35,37-50,52-53,55-59H2,1-6H3,(H-,64,66,68,69)/b13-10-,22-19-,26-23-,29-27-,32-31-,36-34-,54-51-.

What are the key properties of [(Z)-3-[(Z)-octadec-11-enoyl]oxy-2-[[(9Z,12Z,15Z,18Z,21Z)-tetracosa-9,12,15,18,21-pentaenoyl]amino]hexadec-4-enyl] 2-(trimethylazaniumyl)ethyl phosphate?

[(Z)-3-[(Z)-octadec-11-enoyl]oxy-2-[[(9Z,12Z,15Z,18Z,21Z)-tetracosa-9,12,15,18,21-pentaenoyl]amino]hexadec-4-enyl] 2-(trimethylazaniumyl)ethyl phosphate has a molecular weight of 1041.58 g/mol, XLogP of 17.59, 53 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for [(Z)-3-[(Z)-octadec-11-enoyl]oxy-2-[[(9Z,12Z,15Z,18Z,21Z)-tetracosa-9,12,15,18,21-pentaenoyl]amino]hexadec-4-enyl] 2-(trimethylazaniumyl)ethyl phosphate is sourced from PubChem (CID 164507398), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).