[1-carboxy-3-[2-[(11Z,14Z)-henicosa-11,14-dienoyl]oxy-3-[(Z)-tetracos-13-enoyl]oxypropoxy]propyl]-trimethylazanium

C55H102NO7+ — CID 138229719

About [1-carboxy-3-[2-[(11Z,14Z)-henicosa-11,14-dienoyl]oxy-3-[(Z)-tetracos-13-enoyl]oxypropoxy]propyl]-trimethylazanium

[1-carboxy-3-[2-[(11Z,14Z)-henicosa-11,14-dienoyl]oxy-3-[(Z)-tetracos-13-enoyl]oxypropoxy]propyl]-trimethylazanium (PubChem CID 138229719) has the molecular formula C55H102NO7+ and a molecular weight of 889.42 g/mol. Its IUPAC name is [1-carboxy-3-[2-[(11Z,14Z)-henicosa-11,14-dienoyl]oxy-3-[(Z)-tetracos-13-enoyl]oxypropoxy]propyl]-trimethylazanium.

Molecular Properties

• Compound Name: [1-carboxy-3-[2-[(11Z,14Z)-henicosa-11,14-dienoyl]oxy-3-[(Z)-tetracos-13-enoyl]oxypropoxy]propyl]-trimethylazanium
• PubChem CID: 138229719
• Molecular Formula: C55H102NO7+
• Molecular Weight: 889.42 g/mol
• Exact Mass: 888.77
• IUPAC Name: [1-carboxy-3-[2-[(11Z,14Z)-henicosa-11,14-dienoyl]oxy-3-[(Z)-tetracos-13-enoyl]oxypropoxy]propyl]-trimethylazanium
• SMILES: CCCCCC/C=C\C/C=C\CCCCCCCCCC(=O)OC(COCCC(C(=O)O)[N+](C)(C)C)COC(=O)CCCCCCCCCCC/C=C\CCCCCCCCCC
• InChI: InChI=1S/C55H101NO7/c1-6-8-10-12-14-16-18-20-22-24-26-27-28-30-31-33-35-37-39-41-43-45-53(57)62-50-51(49-61-48-47-52(55(59)60)56(3,4)5)63-54(58)46-44-42-40-38-36-34-32-29-25-23-21-19-17-15-13-11-9-7-2/h17,19,23-26,51-52H,6-16,18,20-22,27-50H2,1-5H3/p+1/b19-17-,25-23-,26-24-
• InChIKey: OPSHGHJDUDIEJZ-IIRWCJMTSA-O
• XLogP: 15.37
• TPSA: 99.13 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 48
• Heavy Atoms: 63
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	889.42
LogP ≤ 5	15.37
H-Bond Donors ≤ 5	1
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': 'quaternary_nitrogen_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [1-carboxy-3-[2-[(11Z,14Z)-henicosa-11,14-dienoyl]oxy-3-[(Z)-tetracos-13-enoyl]oxypropoxy]propyl]-trimethylazanium?

The IUPAC name of [1-carboxy-3-[2-[(11Z,14Z)-henicosa-11,14-dienoyl]oxy-3-[(Z)-tetracos-13-enoyl]oxypropoxy]propyl]-trimethylazanium (CID 138229719) is [1-carboxy-3-[2-[(11Z,14Z)-henicosa-11,14-dienoyl]oxy-3-[(Z)-tetracos-13-enoyl]oxypropoxy]propyl]-trimethylazanium.

What is the SMILES notation for [1-carboxy-3-[2-[(11Z,14Z)-henicosa-11,14-dienoyl]oxy-3-[(Z)-tetracos-13-enoyl]oxypropoxy]propyl]-trimethylazanium?

The canonical SMILES for [1-carboxy-3-[2-[(11Z,14Z)-henicosa-11,14-dienoyl]oxy-3-[(Z)-tetracos-13-enoyl]oxypropoxy]propyl]-trimethylazanium is CCCCCC/C=C\C/C=C\CCCCCCCCCC(=O)OC(COCCC(C(=O)O)[N+](C)(C)C)COC(=O)CCCCCCCCCCC/C=C\CCCCCCCCCC.

What is the InChIKey of [1-carboxy-3-[2-[(11Z,14Z)-henicosa-11,14-dienoyl]oxy-3-[(Z)-tetracos-13-enoyl]oxypropoxy]propyl]-trimethylazanium?

The InChIKey is OPSHGHJDUDIEJZ-IIRWCJMTSA-O. The full InChI is InChI=1S/C55H101NO7/c1-6-8-10-12-14-16-18-20-22-24-26-27-28-30-31-33-35-37-39-41-43-45-53(57)62-50-51(49-61-48-47-52(55(59)60)56(3,4)5)63-54(58)46-44-42-40-38-36-34-32-29-25-23-21-19-17-15-13-11-9-7-2/h17,19,23-26,51-52H,6-16,18,20-22,27-50H2,1-5H3/p+1/b19-17-,25-23-,26-24-.

What are the key properties of [1-carboxy-3-[2-[(11Z,14Z)-henicosa-11,14-dienoyl]oxy-3-[(Z)-tetracos-13-enoyl]oxypropoxy]propyl]-trimethylazanium?

[1-carboxy-3-[2-[(11Z,14Z)-henicosa-11,14-dienoyl]oxy-3-[(Z)-tetracos-13-enoyl]oxypropoxy]propyl]-trimethylazanium has a molecular weight of 889.42 g/mol, XLogP of 15.37, 48 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for [1-carboxy-3-[2-[(11Z,14Z)-henicosa-11,14-dienoyl]oxy-3-[(Z)-tetracos-13-enoyl]oxypropoxy]propyl]-trimethylazanium is sourced from PubChem (CID 138229719), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).