[(Z)-2-[[(7Z,10Z,13Z,16Z,19Z)-docosa-7,10,13,16,19-pentaenoyl]amino]-3-octacosanoyloxyhexadec-4-enyl] 2-(trimethylazaniumyl)ethyl phosphate

C71H131N2O7P — CID 164501763

About [(Z)-2-[[(7Z,10Z,13Z,16Z,19Z)-docosa-7,10,13,16,19-pentaenoyl]amino]-3-octacosanoyloxyhexadec-4-enyl] 2-(trimethylazaniumyl)ethyl phosphate

[(Z)-2-[[(7Z,10Z,13Z,16Z,19Z)-docosa-7,10,13,16,19-pentaenoyl]amino]-3-octacosanoyloxyhexadec-4-enyl] 2-(trimethylazaniumyl)ethyl phosphate (PubChem CID 164501763) has the molecular formula C71H131N2O7P and a molecular weight of 1155.81 g/mol. Its IUPAC name is [(Z)-2-[[(7Z,10Z,13Z,16Z,19Z)-docosa-7,10,13,16,19-pentaenoyl]amino]-3-octacosanoyloxyhexadec-4-enyl] 2-(trimethylazaniumyl)ethyl phosphate.

Molecular Properties

• Compound Name: [(Z)-2-[[(7Z,10Z,13Z,16Z,19Z)-docosa-7,10,13,16,19-pentaenoyl]amino]-3-octacosanoyloxyhexadec-4-enyl] 2-(trimethylazaniumyl)ethyl phosphate
• PubChem CID: 164501763
• Molecular Formula: C71H131N2O7P
• Molecular Weight: 1155.81 g/mol
• Exact Mass: 1154.97
• IUPAC Name: [(Z)-2-[[(7Z,10Z,13Z,16Z,19Z)-docosa-7,10,13,16,19-pentaenoyl]amino]-3-octacosanoyloxyhexadec-4-enyl] 2-(trimethylazaniumyl)ethyl phosphate
• SMILES: CC/C=C\C/C=C\C/C=C\C/C=C\C/C=C\CCCCCC(=O)NC(COP(=O)([O-])OCC[N+](C)(C)C)C(/C=C\CCCCCCCCCCC)OC(=O)CCCCCCCCCCCCCCCCCCCCCCCCCCC
• InChI: InChI=1S/C71H131N2O7P/c1-7-10-13-16-19-22-25-27-29-31-33-34-35-36-37-38-40-42-44-46-49-52-55-58-61-64-71(75)80-69(62-59-56-53-50-47-24-21-18-15-12-9-3)68(67-79-81(76,77)78-66-65-73(4,5)6)72-70(74)63-60-57-54-51-48-45-43-41-39-32-30-28-26-23-20-17-14-11-8-2/h11,14,20,23,28,30,39,41,45,48,59,62,68-69H,7-10,12-13,15-19,21-22,24-27,29,31-38,40,42-44,46-47,49-58,60-61,63-67H2,1-6H3,(H-,72,74,76,77)/b14-11-,23-20-,30-28-,41-39-,48-45-,62-59-
• InChIKey: ZIUMTRKTEHZBQH-MBNZTHNZSA-N
• XLogP: 20.93
• TPSA: 113.99 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 62
• Heavy Atoms: 81
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1155.81
LogP ≤ 5	20.93
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)-2-[[(7Z,10Z,13Z,16Z,19Z)-docosa-7,10,13,16,19-pentaenoyl]amino]-3-octacosanoyloxyhexadec-4-enyl] 2-(trimethylazaniumyl)ethyl phosphate?

The IUPAC name of [(Z)-2-[[(7Z,10Z,13Z,16Z,19Z)-docosa-7,10,13,16,19-pentaenoyl]amino]-3-octacosanoyloxyhexadec-4-enyl] 2-(trimethylazaniumyl)ethyl phosphate (CID 164501763) is [(Z)-2-[[(7Z,10Z,13Z,16Z,19Z)-docosa-7,10,13,16,19-pentaenoyl]amino]-3-octacosanoyloxyhexadec-4-enyl] 2-(trimethylazaniumyl)ethyl phosphate.

What is the SMILES notation for [(Z)-2-[[(7Z,10Z,13Z,16Z,19Z)-docosa-7,10,13,16,19-pentaenoyl]amino]-3-octacosanoyloxyhexadec-4-enyl] 2-(trimethylazaniumyl)ethyl phosphate?

The canonical SMILES for [(Z)-2-[[(7Z,10Z,13Z,16Z,19Z)-docosa-7,10,13,16,19-pentaenoyl]amino]-3-octacosanoyloxyhexadec-4-enyl] 2-(trimethylazaniumyl)ethyl phosphate is CC/C=C\C/C=C\C/C=C\C/C=C\C/C=C\CCCCCC(=O)NC(COP(=O)([O-])OCC[N+](C)(C)C)C(/C=C\CCCCCCCCCCC)OC(=O)CCCCCCCCCCCCCCCCCCCCCCCCCCC.

What is the InChIKey of [(Z)-2-[[(7Z,10Z,13Z,16Z,19Z)-docosa-7,10,13,16,19-pentaenoyl]amino]-3-octacosanoyloxyhexadec-4-enyl] 2-(trimethylazaniumyl)ethyl phosphate?

The InChIKey is ZIUMTRKTEHZBQH-MBNZTHNZSA-N. The full InChI is InChI=1S/C71H131N2O7P/c1-7-10-13-16-19-22-25-27-29-31-33-34-35-36-37-38-40-42-44-46-49-52-55-58-61-64-71(75)80-69(62-59-56-53-50-47-24-21-18-15-12-9-3)68(67-79-81(76,77)78-66-65-73(4,5)6)72-70(74)63-60-57-54-51-48-45-43-41-39-32-30-28-26-23-20-17-14-11-8-2/h11,14,20,23,28,30,39,41,45,48,59,62,68-69H,7-10,12-13,15-19,21-22,24-27,29,31-38,40,42-44,46-47,49-58,60-61,63-67H2,1-6H3,(H-,72,74,76,77)/b14-11-,23-20-,30-28-,41-39-,48-45-,62-59-.

What are the key properties of [(Z)-2-[[(7Z,10Z,13Z,16Z,19Z)-docosa-7,10,13,16,19-pentaenoyl]amino]-3-octacosanoyloxyhexadec-4-enyl] 2-(trimethylazaniumyl)ethyl phosphate?

[(Z)-2-[[(7Z,10Z,13Z,16Z,19Z)-docosa-7,10,13,16,19-pentaenoyl]amino]-3-octacosanoyloxyhexadec-4-enyl] 2-(trimethylazaniumyl)ethyl phosphate has a molecular weight of 1155.81 g/mol, XLogP of 20.93, 62 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for [(Z)-2-[[(7Z,10Z,13Z,16Z,19Z)-docosa-7,10,13,16,19-pentaenoyl]amino]-3-octacosanoyloxyhexadec-4-enyl] 2-(trimethylazaniumyl)ethyl phosphate is sourced from PubChem (CID 164501763), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).