[(Z)-2-[[(E)-hexacos-17-enoyl]amino]-3-tetradecanoyloxyhexadec-4-enyl] 2-(trimethylazaniumyl)ethyl phosphate

C61H119N2O7P — CID 164506822

About [(Z)-2-[[(E)-hexacos-17-enoyl]amino]-3-tetradecanoyloxyhexadec-4-enyl] 2-(trimethylazaniumyl)ethyl phosphate

[(Z)-2-[[(E)-hexacos-17-enoyl]amino]-3-tetradecanoyloxyhexadec-4-enyl] 2-(trimethylazaniumyl)ethyl phosphate (PubChem CID 164506822) has the molecular formula C61H119N2O7P and a molecular weight of 1023.60 g/mol. Its IUPAC name is [(Z)-2-[[(E)-hexacos-17-enoyl]amino]-3-tetradecanoyloxyhexadec-4-enyl] 2-(trimethylazaniumyl)ethyl phosphate.

Molecular Properties

• Compound Name: [(Z)-2-[[(E)-hexacos-17-enoyl]amino]-3-tetradecanoyloxyhexadec-4-enyl] 2-(trimethylazaniumyl)ethyl phosphate
• PubChem CID: 164506822
• Molecular Formula: C61H119N2O7P
• Molecular Weight: 1023.60 g/mol
• Exact Mass: 1022.88
• IUPAC Name: [(Z)-2-[[(E)-hexacos-17-enoyl]amino]-3-tetradecanoyloxyhexadec-4-enyl] 2-(trimethylazaniumyl)ethyl phosphate
• SMILES: CCCCCCCC/C=C/CCCCCCCCCCCCCCCC(=O)NC(COP(=O)([O-])OCC[N+](C)(C)C)C(/C=C\CCCCCCCCCCC)OC(=O)CCCCCCCCCCCCC
• InChI: InChI=1S/C61H119N2O7P/c1-7-10-13-16-19-22-25-26-27-28-29-30-31-32-33-34-35-36-39-41-44-47-50-53-60(64)62-58(57-69-71(66,67)68-56-55-63(4,5)6)59(52-49-46-43-40-37-23-20-17-14-11-8-2)70-61(65)54-51-48-45-42-38-24-21-18-15-12-9-3/h26-27,49,52,58-59H,7-25,28-48,50-51,53-57H2,1-6H3,(H-,62,64,66,67)/b27-26+,52-49-
• InChIKey: ZSRPGQSFNVNZQR-UMDDPPSMSA-N
• XLogP: 17.93
• TPSA: 113.99 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 56
• Heavy Atoms: 71
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1023.60
LogP ≤ 5	17.93
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-[[(E)-hexacos-17-enoyl]amino]-3-tetradecanoyloxyhexadec-4-enyl] 2-(trimethylazaniumyl)ethyl phosphate?

The IUPAC name of [(Z)-2-[[(E)-hexacos-17-enoyl]amino]-3-tetradecanoyloxyhexadec-4-enyl] 2-(trimethylazaniumyl)ethyl phosphate (CID 164506822) is [(Z)-2-[[(E)-hexacos-17-enoyl]amino]-3-tetradecanoyloxyhexadec-4-enyl] 2-(trimethylazaniumyl)ethyl phosphate.

What is the SMILES notation for [(Z)-2-[[(E)-hexacos-17-enoyl]amino]-3-tetradecanoyloxyhexadec-4-enyl] 2-(trimethylazaniumyl)ethyl phosphate?

The canonical SMILES for [(Z)-2-[[(E)-hexacos-17-enoyl]amino]-3-tetradecanoyloxyhexadec-4-enyl] 2-(trimethylazaniumyl)ethyl phosphate is CCCCCCCC/C=C/CCCCCCCCCCCCCCCC(=O)NC(COP(=O)([O-])OCC[N+](C)(C)C)C(/C=C\CCCCCCCCCCC)OC(=O)CCCCCCCCCCCCC.

What is the InChIKey of [(Z)-2-[[(E)-hexacos-17-enoyl]amino]-3-tetradecanoyloxyhexadec-4-enyl] 2-(trimethylazaniumyl)ethyl phosphate?

The InChIKey is ZSRPGQSFNVNZQR-UMDDPPSMSA-N. The full InChI is InChI=1S/C61H119N2O7P/c1-7-10-13-16-19-22-25-26-27-28-29-30-31-32-33-34-35-36-39-41-44-47-50-53-60(64)62-58(57-69-71(66,67)68-56-55-63(4,5)6)59(52-49-46-43-40-37-23-20-17-14-11-8-2)70-61(65)54-51-48-45-42-38-24-21-18-15-12-9-3/h26-27,49,52,58-59H,7-25,28-48,50-51,53-57H2,1-6H3,(H-,62,64,66,67)/b27-26+,52-49-.

What are the key properties of [(Z)-2-[[(E)-hexacos-17-enoyl]amino]-3-tetradecanoyloxyhexadec-4-enyl] 2-(trimethylazaniumyl)ethyl phosphate?

[(Z)-2-[[(E)-hexacos-17-enoyl]amino]-3-tetradecanoyloxyhexadec-4-enyl] 2-(trimethylazaniumyl)ethyl phosphate has a molecular weight of 1023.60 g/mol, XLogP of 17.93, 56 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for [(Z)-2-[[(E)-hexacos-17-enoyl]amino]-3-tetradecanoyloxyhexadec-4-enyl] 2-(trimethylazaniumyl)ethyl phosphate is sourced from PubChem (CID 164506822), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).