[1-carboxy-3-[2-[(7E,9E,11E,13E)-hexadeca-7,9,11,13-tetraenoyl]oxy-3-pentacosanoyloxypropoxy]propyl]-trimethylazanium

C51H92NO7+ — CID 134777136

About [1-carboxy-3-[2-[(7E,9E,11E,13E)-hexadeca-7,9,11,13-tetraenoyl]oxy-3-pentacosanoyloxypropoxy]propyl]-trimethylazanium

[1-carboxy-3-[2-[(7E,9E,11E,13E)-hexadeca-7,9,11,13-tetraenoyl]oxy-3-pentacosanoyloxypropoxy]propyl]-trimethylazanium (PubChem CID 134777136) has the molecular formula C51H92NO7+ and a molecular weight of 831.30 g/mol. Its IUPAC name is [1-carboxy-3-[2-[(7E,9E,11E,13E)-hexadeca-7,9,11,13-tetraenoyl]oxy-3-pentacosanoyloxypropoxy]propyl]-trimethylazanium.

Molecular Properties

• Compound Name: [1-carboxy-3-[2-[(7E,9E,11E,13E)-hexadeca-7,9,11,13-tetraenoyl]oxy-3-pentacosanoyloxypropoxy]propyl]-trimethylazanium
• PubChem CID: 134777136
• Molecular Formula: C51H92NO7+
• Molecular Weight: 831.30 g/mol
• Exact Mass: 830.69
• IUPAC Name: [1-carboxy-3-[2-[(7E,9E,11E,13E)-hexadeca-7,9,11,13-tetraenoyl]oxy-3-pentacosanoyloxypropoxy]propyl]-trimethylazanium
• SMILES: CC/C=C/C=C/C=C/C=C/CCCCCC(=O)OC(COCCC(C(=O)O)[N+](C)(C)C)COC(=O)CCCCCCCCCCCCCCCCCCCCCCCC
• InChI: InChI=1S/C51H91NO7/c1-6-8-10-12-14-16-18-20-21-22-23-24-25-26-27-28-30-31-33-35-37-39-41-49(53)58-46-47(45-57-44-43-48(51(55)56)52(3,4)5)59-50(54)42-40-38-36-34-32-29-19-17-15-13-11-9-7-2/h9,11,13,15,17,19,29,32,47-48H,6-8,10,12,14,16,18,20-28,30-31,33-46H2,1-5H3/p+1/b11-9+,15-13+,19-17+,32-29+
• InChIKey: WTWNITTYEYJMMI-AGMYVNRZSA-O
• XLogP: 13.59
• TPSA: 99.13 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 43
• Heavy Atoms: 59
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	831.30
LogP ≤ 5	13.59
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': 'polyene', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [1-carboxy-3-[2-[(7E,9E,11E,13E)-hexadeca-7,9,11,13-tetraenoyl]oxy-3-pentacosanoyloxypropoxy]propyl]-trimethylazanium?

The IUPAC name of [1-carboxy-3-[2-[(7E,9E,11E,13E)-hexadeca-7,9,11,13-tetraenoyl]oxy-3-pentacosanoyloxypropoxy]propyl]-trimethylazanium (CID 134777136) is [1-carboxy-3-[2-[(7E,9E,11E,13E)-hexadeca-7,9,11,13-tetraenoyl]oxy-3-pentacosanoyloxypropoxy]propyl]-trimethylazanium.

What is the SMILES notation for [1-carboxy-3-[2-[(7E,9E,11E,13E)-hexadeca-7,9,11,13-tetraenoyl]oxy-3-pentacosanoyloxypropoxy]propyl]-trimethylazanium?

The canonical SMILES for [1-carboxy-3-[2-[(7E,9E,11E,13E)-hexadeca-7,9,11,13-tetraenoyl]oxy-3-pentacosanoyloxypropoxy]propyl]-trimethylazanium is CC/C=C/C=C/C=C/C=C/CCCCCC(=O)OC(COCCC(C(=O)O)[N+](C)(C)C)COC(=O)CCCCCCCCCCCCCCCCCCCCCCCC.

What is the InChIKey of [1-carboxy-3-[2-[(7E,9E,11E,13E)-hexadeca-7,9,11,13-tetraenoyl]oxy-3-pentacosanoyloxypropoxy]propyl]-trimethylazanium?

The InChIKey is WTWNITTYEYJMMI-AGMYVNRZSA-O. The full InChI is InChI=1S/C51H91NO7/c1-6-8-10-12-14-16-18-20-21-22-23-24-25-26-27-28-30-31-33-35-37-39-41-49(53)58-46-47(45-57-44-43-48(51(55)56)52(3,4)5)59-50(54)42-40-38-36-34-32-29-19-17-15-13-11-9-7-2/h9,11,13,15,17,19,29,32,47-48H,6-8,10,12,14,16,18,20-28,30-31,33-46H2,1-5H3/p+1/b11-9+,15-13+,19-17+,32-29+.

What are the key properties of [1-carboxy-3-[2-[(7E,9E,11E,13E)-hexadeca-7,9,11,13-tetraenoyl]oxy-3-pentacosanoyloxypropoxy]propyl]-trimethylazanium?

[1-carboxy-3-[2-[(7E,9E,11E,13E)-hexadeca-7,9,11,13-tetraenoyl]oxy-3-pentacosanoyloxypropoxy]propyl]-trimethylazanium has a molecular weight of 831.30 g/mol, XLogP of 13.59, 43 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for [1-carboxy-3-[2-[(7E,9E,11E,13E)-hexadeca-7,9,11,13-tetraenoyl]oxy-3-pentacosanoyloxypropoxy]propyl]-trimethylazanium is sourced from PubChem (CID 134777136), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).