2-[carboxy-[2-[(Z)-docos-13-enoyl]oxy-3-[(Z)-nonadec-9-enoyl]oxypropoxy]methoxy]ethyl-trimethylazanium

C51H96NO8+ — CID 164504954

About 2-[carboxy-[2-[(Z)-docos-13-enoyl]oxy-3-[(Z)-nonadec-9-enoyl]oxypropoxy]methoxy]ethyl-trimethylazanium

2-[carboxy-[2-[(Z)-docos-13-enoyl]oxy-3-[(Z)-nonadec-9-enoyl]oxypropoxy]methoxy]ethyl-trimethylazanium (PubChem CID 164504954) has the molecular formula C51H96NO8+ and a molecular weight of 851.33 g/mol. Its IUPAC name is 2-[carboxy-[2-[(Z)-docos-13-enoyl]oxy-3-[(Z)-nonadec-9-enoyl]oxypropoxy]methoxy]ethyl-trimethylazanium.

Molecular Properties

• Compound Name: 2-[carboxy-[2-[(Z)-docos-13-enoyl]oxy-3-[(Z)-nonadec-9-enoyl]oxypropoxy]methoxy]ethyl-trimethylazanium
• PubChem CID: 164504954
• Molecular Formula: C51H96NO8+
• Molecular Weight: 851.33 g/mol
• Exact Mass: 850.71
• IUPAC Name: 2-[carboxy-[2-[(Z)-docos-13-enoyl]oxy-3-[(Z)-nonadec-9-enoyl]oxypropoxy]methoxy]ethyl-trimethylazanium
• SMILES: CCCCCCCC/C=C\CCCCCCCCCCCC(=O)OC(COC(=O)CCCCCCC/C=C\CCCCCCCCC)COC(OCC[N+](C)(C)C)C(=O)O
• InChI: InChI=1S/C51H95NO8/c1-6-8-10-12-14-16-18-20-22-24-25-26-28-30-32-34-36-38-40-42-49(54)60-47(46-59-51(50(55)56)57-44-43-52(3,4)5)45-58-48(53)41-39-37-35-33-31-29-27-23-21-19-17-15-13-11-9-7-2/h20,22-23,27,47,51H,6-19,21,24-26,28-46H2,1-5H3/p+1/b22-20-,27-23-
• InChIKey: ZPAXFWOXHWGGAK-JOCBWQILSA-O
• XLogP: 13.62
• TPSA: 108.36 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 46
• Heavy Atoms: 60
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	851.33
LogP ≤ 5	13.62
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': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-[carboxy-[2-[(Z)-docos-13-enoyl]oxy-3-[(Z)-nonadec-9-enoyl]oxypropoxy]methoxy]ethyl-trimethylazanium?

The IUPAC name of 2-[carboxy-[2-[(Z)-docos-13-enoyl]oxy-3-[(Z)-nonadec-9-enoyl]oxypropoxy]methoxy]ethyl-trimethylazanium (CID 164504954) is 2-[carboxy-[2-[(Z)-docos-13-enoyl]oxy-3-[(Z)-nonadec-9-enoyl]oxypropoxy]methoxy]ethyl-trimethylazanium.

What is the SMILES notation for 2-[carboxy-[2-[(Z)-docos-13-enoyl]oxy-3-[(Z)-nonadec-9-enoyl]oxypropoxy]methoxy]ethyl-trimethylazanium?

The canonical SMILES for 2-[carboxy-[2-[(Z)-docos-13-enoyl]oxy-3-[(Z)-nonadec-9-enoyl]oxypropoxy]methoxy]ethyl-trimethylazanium is CCCCCCCC/C=C\CCCCCCCCCCCC(=O)OC(COC(=O)CCCCCCC/C=C\CCCCCCCCC)COC(OCC[N+](C)(C)C)C(=O)O.

What is the InChIKey of 2-[carboxy-[2-[(Z)-docos-13-enoyl]oxy-3-[(Z)-nonadec-9-enoyl]oxypropoxy]methoxy]ethyl-trimethylazanium?

The InChIKey is ZPAXFWOXHWGGAK-JOCBWQILSA-O. The full InChI is InChI=1S/C51H95NO8/c1-6-8-10-12-14-16-18-20-22-24-25-26-28-30-32-34-36-38-40-42-49(54)60-47(46-59-51(50(55)56)57-44-43-52(3,4)5)45-58-48(53)41-39-37-35-33-31-29-27-23-21-19-17-15-13-11-9-7-2/h20,22-23,27,47,51H,6-19,21,24-26,28-46H2,1-5H3/p+1/b22-20-,27-23-.

What are the key properties of 2-[carboxy-[2-[(Z)-docos-13-enoyl]oxy-3-[(Z)-nonadec-9-enoyl]oxypropoxy]methoxy]ethyl-trimethylazanium?

2-[carboxy-[2-[(Z)-docos-13-enoyl]oxy-3-[(Z)-nonadec-9-enoyl]oxypropoxy]methoxy]ethyl-trimethylazanium has a molecular weight of 851.33 g/mol, XLogP of 13.62, 46 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[carboxy-[2-[(Z)-docos-13-enoyl]oxy-3-[(Z)-nonadec-9-enoyl]oxypropoxy]methoxy]ethyl-trimethylazanium is sourced from PubChem (CID 164504954), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).