[1,3-bis[[(Z)-hexadec-9-enoyl]oxy]-2-[[(Z)-hexadec-9-enoyl]oxymethyl]propan-2-yl]-trimethylazanium chloride

C55H102ClNO6 — CID 134205318

About [1,3-bis[[(Z)-hexadec-9-enoyl]oxy]-2-[[(Z)-hexadec-9-enoyl]oxymethyl]propan-2-yl]-trimethylazanium chloride

[1,3-bis[[(Z)-hexadec-9-enoyl]oxy]-2-[[(Z)-hexadec-9-enoyl]oxymethyl]propan-2-yl]-trimethylazanium chloride (PubChem CID 134205318) has the molecular formula C55H102ClNO6 and a molecular weight of 908.87 g/mol. Its IUPAC name is [1,3-bis[[(Z)-hexadec-9-enoyl]oxy]-2-[[(Z)-hexadec-9-enoyl]oxymethyl]propan-2-yl]-trimethylazanium chloride.

Molecular Properties

• Compound Name: [1,3-bis[[(Z)-hexadec-9-enoyl]oxy]-2-[[(Z)-hexadec-9-enoyl]oxymethyl]propan-2-yl]-trimethylazanium chloride
• PubChem CID: 134205318
• Molecular Formula: C55H102ClNO6
• Molecular Weight: 908.87 g/mol
• Exact Mass: 907.74
• IUPAC Name: [1,3-bis[[(Z)-hexadec-9-enoyl]oxy]-2-[[(Z)-hexadec-9-enoyl]oxymethyl]propan-2-yl]-trimethylazanium chloride
• SMILES: CCCCCC/C=C\CCCCCCCC(=O)OCC(COC(=O)CCCCCCC/C=C\CCCCCC)(COC(=O)CCCCCCC/C=C\CCCCCC)[N+](C)(C)C.[Cl-]
• InChI: InChI=1S/C55H102NO6.ClH/c1-7-10-13-16-19-22-25-28-31-34-37-40-43-46-52(57)60-49-55(56(4,5)6,50-61-53(58)47-44-41-38-35-32-29-26-23-20-17-14-11-8-2)51-62-54(59)48-45-42-39-36-33-30-27-24-21-18-15-12-9-3;/h22-27H,7-21,28-51H2,1-6H3;1H/q+1;/p-1/b25-22-,26-23-,27-24-
• InChIKey: CGDGAMVNHNCLBS-LXJPWSMRSA-M
• XLogP: 12.84
• TPSA: 78.90 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 46
• Heavy Atoms: 63
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	908.87
LogP ≤ 5	12.84
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 [1,3-bis[[(Z)-hexadec-9-enoyl]oxy]-2-[[(Z)-hexadec-9-enoyl]oxymethyl]propan-2-yl]-trimethylazanium chloride?

The IUPAC name of [1,3-bis[[(Z)-hexadec-9-enoyl]oxy]-2-[[(Z)-hexadec-9-enoyl]oxymethyl]propan-2-yl]-trimethylazanium chloride (CID 134205318) is [1,3-bis[[(Z)-hexadec-9-enoyl]oxy]-2-[[(Z)-hexadec-9-enoyl]oxymethyl]propan-2-yl]-trimethylazanium chloride.

What is the SMILES notation for [1,3-bis[[(Z)-hexadec-9-enoyl]oxy]-2-[[(Z)-hexadec-9-enoyl]oxymethyl]propan-2-yl]-trimethylazanium chloride?

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

What is the InChIKey of [1,3-bis[[(Z)-hexadec-9-enoyl]oxy]-2-[[(Z)-hexadec-9-enoyl]oxymethyl]propan-2-yl]-trimethylazanium chloride?

The InChIKey is CGDGAMVNHNCLBS-LXJPWSMRSA-M. The full InChI is InChI=1S/C55H102NO6.ClH/c1-7-10-13-16-19-22-25-28-31-34-37-40-43-46-52(57)60-49-55(56(4,5)6,50-61-53(58)47-44-41-38-35-32-29-26-23-20-17-14-11-8-2)51-62-54(59)48-45-42-39-36-33-30-27-24-21-18-15-12-9-3;/h22-27H,7-21,28-51H2,1-6H3;1H/q+1;/p-1/b25-22-,26-23-,27-24-;.

What are the key properties of [1,3-bis[[(Z)-hexadec-9-enoyl]oxy]-2-[[(Z)-hexadec-9-enoyl]oxymethyl]propan-2-yl]-trimethylazanium chloride?

[1,3-bis[[(Z)-hexadec-9-enoyl]oxy]-2-[[(Z)-hexadec-9-enoyl]oxymethyl]propan-2-yl]-trimethylazanium chloride has a molecular weight of 908.87 g/mol, XLogP of 12.84, 46 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for [1,3-bis[[(Z)-hexadec-9-enoyl]oxy]-2-[[(Z)-hexadec-9-enoyl]oxymethyl]propan-2-yl]-trimethylazanium chloride is sourced from PubChem (CID 134205318), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).