[1-formyloxy-3-[(Z)-octadec-9-enoyl]oxy-2-[[(Z)-octadec-9-enoyl]oxymethyl]propan-2-yl]-trimethylazanium

C44H82NO6+ — CID 146652672

About [1-formyloxy-3-[(Z)-octadec-9-enoyl]oxy-2-[[(Z)-octadec-9-enoyl]oxymethyl]propan-2-yl]-trimethylazanium

[1-formyloxy-3-[(Z)-octadec-9-enoyl]oxy-2-[[(Z)-octadec-9-enoyl]oxymethyl]propan-2-yl]-trimethylazanium (PubChem CID 146652672) has the molecular formula C44H82NO6+ and a molecular weight of 721.14 g/mol. Its IUPAC name is [1-formyloxy-3-[(Z)-octadec-9-enoyl]oxy-2-[[(Z)-octadec-9-enoyl]oxymethyl]propan-2-yl]-trimethylazanium.

Molecular Properties

• Compound Name: [1-formyloxy-3-[(Z)-octadec-9-enoyl]oxy-2-[[(Z)-octadec-9-enoyl]oxymethyl]propan-2-yl]-trimethylazanium
• PubChem CID: 146652672
• Molecular Formula: C44H82NO6+
• Molecular Weight: 721.14 g/mol
• Exact Mass: 720.61
• IUPAC Name: [1-formyloxy-3-[(Z)-octadec-9-enoyl]oxy-2-[[(Z)-octadec-9-enoyl]oxymethyl]propan-2-yl]-trimethylazanium
• SMILES: CCCCCCCC/C=C\CCCCCCCC(=O)OCC(COC=O)(COC(=O)CCCCCCC/C=C\CCCCCCCC)[N+](C)(C)C
• InChI: InChI=1S/C44H82NO6/c1-6-8-10-12-14-16-18-20-22-24-26-28-30-32-34-36-42(47)50-39-44(38-49-41-46,45(3,4)5)40-51-43(48)37-35-33-31-29-27-25-23-21-19-17-15-13-11-9-7-2/h20-23,41H,6-19,24-40H2,1-5H3/q+1/b22-20-,23-21-
• InChIKey: FHRNQHIEHWEJRM-YEUCEMRASA-N
• XLogP: 11.77
• TPSA: 78.90 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 38
• Heavy Atoms: 51
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	721.14
LogP ≤ 5	11.77
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': 'aldehyde', '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 [1-formyloxy-3-[(Z)-octadec-9-enoyl]oxy-2-[[(Z)-octadec-9-enoyl]oxymethyl]propan-2-yl]-trimethylazanium?

The IUPAC name of [1-formyloxy-3-[(Z)-octadec-9-enoyl]oxy-2-[[(Z)-octadec-9-enoyl]oxymethyl]propan-2-yl]-trimethylazanium (CID 146652672) is [1-formyloxy-3-[(Z)-octadec-9-enoyl]oxy-2-[[(Z)-octadec-9-enoyl]oxymethyl]propan-2-yl]-trimethylazanium.

What is the SMILES notation for [1-formyloxy-3-[(Z)-octadec-9-enoyl]oxy-2-[[(Z)-octadec-9-enoyl]oxymethyl]propan-2-yl]-trimethylazanium?

The canonical SMILES for [1-formyloxy-3-[(Z)-octadec-9-enoyl]oxy-2-[[(Z)-octadec-9-enoyl]oxymethyl]propan-2-yl]-trimethylazanium is CCCCCCCC/C=C\CCCCCCCC(=O)OCC(COC=O)(COC(=O)CCCCCCC/C=C\CCCCCCCC)[N+](C)(C)C.

What is the InChIKey of [1-formyloxy-3-[(Z)-octadec-9-enoyl]oxy-2-[[(Z)-octadec-9-enoyl]oxymethyl]propan-2-yl]-trimethylazanium?

The InChIKey is FHRNQHIEHWEJRM-YEUCEMRASA-N. The full InChI is InChI=1S/C44H82NO6/c1-6-8-10-12-14-16-18-20-22-24-26-28-30-32-34-36-42(47)50-39-44(38-49-41-46,45(3,4)5)40-51-43(48)37-35-33-31-29-27-25-23-21-19-17-15-13-11-9-7-2/h20-23,41H,6-19,24-40H2,1-5H3/q+1/b22-20-,23-21-.

What are the key properties of [1-formyloxy-3-[(Z)-octadec-9-enoyl]oxy-2-[[(Z)-octadec-9-enoyl]oxymethyl]propan-2-yl]-trimethylazanium?

[1-formyloxy-3-[(Z)-octadec-9-enoyl]oxy-2-[[(Z)-octadec-9-enoyl]oxymethyl]propan-2-yl]-trimethylazanium has a molecular weight of 721.14 g/mol, XLogP of 11.77, 38 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for [1-formyloxy-3-[(Z)-octadec-9-enoyl]oxy-2-[[(Z)-octadec-9-enoyl]oxymethyl]propan-2-yl]-trimethylazanium is sourced from PubChem (CID 146652672), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).