methyl-tris[2-[(9Z,12Z)-octadeca-9,12-dienoyl]oxyethyl]azanium

C61H108NO6+ — CID 134226715

About methyl-tris[2-[(9Z,12Z)-octadeca-9,12-dienoyl]oxyethyl]azanium

methyl-tris[2-[(9Z,12Z)-octadeca-9,12-dienoyl]oxyethyl]azanium (PubChem CID 134226715) has the molecular formula C61H108NO6+ and a molecular weight of 951.54 g/mol. Its IUPAC name is methyl-tris[2-[(9Z,12Z)-octadeca-9,12-dienoyl]oxyethyl]azanium.

Molecular Properties

• Compound Name: methyl-tris[2-[(9Z,12Z)-octadeca-9,12-dienoyl]oxyethyl]azanium
• PubChem CID: 134226715
• Molecular Formula: C61H108NO6+
• Molecular Weight: 951.54 g/mol
• Exact Mass: 950.82
• IUPAC Name: methyl-tris[2-[(9Z,12Z)-octadeca-9,12-dienoyl]oxyethyl]azanium
• SMILES: CCCCC/C=C\C/C=C\CCCCCCCC(=O)OCC[N+](C)(CCOC(=O)CCCCCCC/C=C\C/C=C\CCCCC)CCOC(=O)CCCCCCC/C=C\C/C=C\CCCCC
• InChI: InChI=1S/C61H108NO6/c1-5-8-11-14-17-20-23-26-29-32-35-38-41-44-47-50-59(63)66-56-53-62(4,54-57-67-60(64)51-48-45-42-39-36-33-30-27-24-21-18-15-12-9-6-2)55-58-68-61(65)52-49-46-43-40-37-34-31-28-25-22-19-16-13-10-7-3/h17-22,26-31H,5-16,23-25,32-58H2,1-4H3/q+1/b20-17-,21-18-,22-19-,29-26-,30-27-,31-28-
• InChIKey: HNMOAPYINKOXRO-IXQWNJBLSA-N
• XLogP: 17.50
• TPSA: 78.90 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 51
• Heavy Atoms: 68
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	951.54
LogP ≤ 5	17.50
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'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 methyl-tris[2-[(9Z,12Z)-octadeca-9,12-dienoyl]oxyethyl]azanium?

The IUPAC name of methyl-tris[2-[(9Z,12Z)-octadeca-9,12-dienoyl]oxyethyl]azanium (CID 134226715) is methyl-tris[2-[(9Z,12Z)-octadeca-9,12-dienoyl]oxyethyl]azanium.

What is the SMILES notation for methyl-tris[2-[(9Z,12Z)-octadeca-9,12-dienoyl]oxyethyl]azanium?

The canonical SMILES for methyl-tris[2-[(9Z,12Z)-octadeca-9,12-dienoyl]oxyethyl]azanium is CCCCC/C=C\C/C=C\CCCCCCCC(=O)OCC[N+](C)(CCOC(=O)CCCCCCC/C=C\C/C=C\CCCCC)CCOC(=O)CCCCCCC/C=C\C/C=C\CCCCC.

What is the InChIKey of methyl-tris[2-[(9Z,12Z)-octadeca-9,12-dienoyl]oxyethyl]azanium?

The InChIKey is HNMOAPYINKOXRO-IXQWNJBLSA-N. The full InChI is InChI=1S/C61H108NO6/c1-5-8-11-14-17-20-23-26-29-32-35-38-41-44-47-50-59(63)66-56-53-62(4,54-57-67-60(64)51-48-45-42-39-36-33-30-27-24-21-18-15-12-9-6-2)55-58-68-61(65)52-49-46-43-40-37-34-31-28-25-22-19-16-13-10-7-3/h17-22,26-31H,5-16,23-25,32-58H2,1-4H3/q+1/b20-17-,21-18-,22-19-,29-26-,30-27-,31-28-.

What are the key properties of methyl-tris[2-[(9Z,12Z)-octadeca-9,12-dienoyl]oxyethyl]azanium?

methyl-tris[2-[(9Z,12Z)-octadeca-9,12-dienoyl]oxyethyl]azanium has a molecular weight of 951.54 g/mol, XLogP of 17.50, 51 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for methyl-tris[2-[(9Z,12Z)-octadeca-9,12-dienoyl]oxyethyl]azanium is sourced from PubChem (CID 134226715), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).