[1-carboxy-3-[2-[(E)-hexadec-7-enoyl]oxy-3-[(9E,12E,15E,18E)-tetracosa-9,12,15,18-tetraenoyl]oxypropoxy]propyl]-trimethylazanium

C50H88NO7+ — CID 134748868

About [1-carboxy-3-[2-[(E)-hexadec-7-enoyl]oxy-3-[(9E,12E,15E,18E)-tetracosa-9,12,15,18-tetraenoyl]oxypropoxy]propyl]-trimethylazanium

[1-carboxy-3-[2-[(E)-hexadec-7-enoyl]oxy-3-[(9E,12E,15E,18E)-tetracosa-9,12,15,18-tetraenoyl]oxypropoxy]propyl]-trimethylazanium (PubChem CID 134748868) has the molecular formula C50H88NO7+ and a molecular weight of 815.25 g/mol. Its IUPAC name is [1-carboxy-3-[2-[(E)-hexadec-7-enoyl]oxy-3-[(9E,12E,15E,18E)-tetracosa-9,12,15,18-tetraenoyl]oxypropoxy]propyl]-trimethylazanium.

Molecular Properties

• Compound Name: [1-carboxy-3-[2-[(E)-hexadec-7-enoyl]oxy-3-[(9E,12E,15E,18E)-tetracosa-9,12,15,18-tetraenoyl]oxypropoxy]propyl]-trimethylazanium
• PubChem CID: 134748868
• Molecular Formula: C50H88NO7+
• Molecular Weight: 815.25 g/mol
• Exact Mass: 814.66
• IUPAC Name: [1-carboxy-3-[2-[(E)-hexadec-7-enoyl]oxy-3-[(9E,12E,15E,18E)-tetracosa-9,12,15,18-tetraenoyl]oxypropoxy]propyl]-trimethylazanium
• SMILES: CCCCC/C=C/C/C=C/C/C=C/C/C=C/CCCCCCCC(=O)OCC(COCCC(C(=O)O)[N+](C)(C)C)OC(=O)CCCCC/C=C/CCCCCCCC
• InChI: InChI=1S/C50H87NO7/c1-6-8-10-12-14-16-18-20-21-22-23-24-25-26-27-29-30-32-34-36-38-40-48(52)57-45-46(44-56-43-42-47(50(54)55)51(3,4)5)58-49(53)41-39-37-35-33-31-28-19-17-15-13-11-9-7-2/h14,16,20-21,23-24,26-28,31,46-47H,6-13,15,17-19,22,25,29-30,32-45H2,1-5H3/p+1/b16-14+,21-20+,24-23+,27-26+,31-28+
• InChIKey: MBSUDEBKJVLBGT-HCXJRBDTSA-O
• XLogP: 12.97
• TPSA: 99.13 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 41
• Heavy Atoms: 58
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	815.25
LogP ≤ 5	12.97
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-[(E)-hexadec-7-enoyl]oxy-3-[(9E,12E,15E,18E)-tetracosa-9,12,15,18-tetraenoyl]oxypropoxy]propyl]-trimethylazanium?

The IUPAC name of [1-carboxy-3-[2-[(E)-hexadec-7-enoyl]oxy-3-[(9E,12E,15E,18E)-tetracosa-9,12,15,18-tetraenoyl]oxypropoxy]propyl]-trimethylazanium (CID 134748868) is [1-carboxy-3-[2-[(E)-hexadec-7-enoyl]oxy-3-[(9E,12E,15E,18E)-tetracosa-9,12,15,18-tetraenoyl]oxypropoxy]propyl]-trimethylazanium.

What is the SMILES notation for [1-carboxy-3-[2-[(E)-hexadec-7-enoyl]oxy-3-[(9E,12E,15E,18E)-tetracosa-9,12,15,18-tetraenoyl]oxypropoxy]propyl]-trimethylazanium?

The canonical SMILES for [1-carboxy-3-[2-[(E)-hexadec-7-enoyl]oxy-3-[(9E,12E,15E,18E)-tetracosa-9,12,15,18-tetraenoyl]oxypropoxy]propyl]-trimethylazanium is CCCCC/C=C/C/C=C/C/C=C/C/C=C/CCCCCCCC(=O)OCC(COCCC(C(=O)O)[N+](C)(C)C)OC(=O)CCCCC/C=C/CCCCCCCC.

What is the InChIKey of [1-carboxy-3-[2-[(E)-hexadec-7-enoyl]oxy-3-[(9E,12E,15E,18E)-tetracosa-9,12,15,18-tetraenoyl]oxypropoxy]propyl]-trimethylazanium?

The InChIKey is MBSUDEBKJVLBGT-HCXJRBDTSA-O. The full InChI is InChI=1S/C50H87NO7/c1-6-8-10-12-14-16-18-20-21-22-23-24-25-26-27-29-30-32-34-36-38-40-48(52)57-45-46(44-56-43-42-47(50(54)55)51(3,4)5)58-49(53)41-39-37-35-33-31-28-19-17-15-13-11-9-7-2/h14,16,20-21,23-24,26-28,31,46-47H,6-13,15,17-19,22,25,29-30,32-45H2,1-5H3/p+1/b16-14+,21-20+,24-23+,27-26+,31-28+.

What are the key properties of [1-carboxy-3-[2-[(E)-hexadec-7-enoyl]oxy-3-[(9E,12E,15E,18E)-tetracosa-9,12,15,18-tetraenoyl]oxypropoxy]propyl]-trimethylazanium?

[1-carboxy-3-[2-[(E)-hexadec-7-enoyl]oxy-3-[(9E,12E,15E,18E)-tetracosa-9,12,15,18-tetraenoyl]oxypropoxy]propyl]-trimethylazanium has a molecular weight of 815.25 g/mol, XLogP of 12.97, 41 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for [1-carboxy-3-[2-[(E)-hexadec-7-enoyl]oxy-3-[(9E,12E,15E,18E)-tetracosa-9,12,15,18-tetraenoyl]oxypropoxy]propyl]-trimethylazanium is sourced from PubChem (CID 134748868), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).