2-[carboxy-(2-dotetracontanoyloxy-3-tetracontanoyloxypropoxy)methoxy]ethyl-trimethylazanium

C92H182NO8+ — CID 164505790

About 2-[carboxy-(2-dotetracontanoyloxy-3-tetracontanoyloxypropoxy)methoxy]ethyl-trimethylazanium

2-[carboxy-(2-dotetracontanoyloxy-3-tetracontanoyloxypropoxy)methoxy]ethyl-trimethylazanium (PubChem CID 164505790) has the molecular formula C92H182NO8+ and a molecular weight of 1430.47 g/mol. Its IUPAC name is 2-[carboxy-(2-dotetracontanoyloxy-3-tetracontanoyloxypropoxy)methoxy]ethyl-trimethylazanium.

Molecular Properties

• Compound Name: 2-[carboxy-(2-dotetracontanoyloxy-3-tetracontanoyloxypropoxy)methoxy]ethyl-trimethylazanium
• PubChem CID: 164505790
• Molecular Formula: C92H182NO8+
• Molecular Weight: 1430.47 g/mol
• Exact Mass: 1429.39
• IUPAC Name: 2-[carboxy-(2-dotetracontanoyloxy-3-tetracontanoyloxypropoxy)methoxy]ethyl-trimethylazanium
• SMILES: CCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCC(=O)OC(COC(=O)CCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCC)COC(OCC[N+](C)(C)C)C(=O)O
• InChI: InChI=1S/C92H181NO8/c1-6-8-10-12-14-16-18-20-22-24-26-28-30-32-34-36-38-40-42-44-45-47-49-51-53-55-57-59-61-63-65-67-69-71-73-75-77-79-81-83-90(95)101-88(87-100-92(91(96)97)98-85-84-93(3,4)5)86-99-89(94)82-80-78-76-74-72-70-68-66-64-62-60-58-56-54-52-50-48-46-43-41-39-37-35-33-31-29-27-25-23-21-19-17-15-13-11-9-7-2/h88,92H,6-87H2,1-5H3/p+1
• InChIKey: ZQRYDBUOVZDTCT-UHFFFAOYSA-O
• XLogP: 30.06
• TPSA: 108.36 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 89
• Heavy Atoms: 101
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1430.47
LogP ≤ 5	30.06
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-[carboxy-(2-dotetracontanoyloxy-3-tetracontanoyloxypropoxy)methoxy]ethyl-trimethylazanium?

The IUPAC name of 2-[carboxy-(2-dotetracontanoyloxy-3-tetracontanoyloxypropoxy)methoxy]ethyl-trimethylazanium (CID 164505790) is 2-[carboxy-(2-dotetracontanoyloxy-3-tetracontanoyloxypropoxy)methoxy]ethyl-trimethylazanium.

What is the SMILES notation for 2-[carboxy-(2-dotetracontanoyloxy-3-tetracontanoyloxypropoxy)methoxy]ethyl-trimethylazanium?

The canonical SMILES for 2-[carboxy-(2-dotetracontanoyloxy-3-tetracontanoyloxypropoxy)methoxy]ethyl-trimethylazanium is CCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCC(=O)OC(COC(=O)CCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCC)COC(OCC[N+](C)(C)C)C(=O)O.

What is the InChIKey of 2-[carboxy-(2-dotetracontanoyloxy-3-tetracontanoyloxypropoxy)methoxy]ethyl-trimethylazanium?

The InChIKey is ZQRYDBUOVZDTCT-UHFFFAOYSA-O. The full InChI is InChI=1S/C92H181NO8/c1-6-8-10-12-14-16-18-20-22-24-26-28-30-32-34-36-38-40-42-44-45-47-49-51-53-55-57-59-61-63-65-67-69-71-73-75-77-79-81-83-90(95)101-88(87-100-92(91(96)97)98-85-84-93(3,4)5)86-99-89(94)82-80-78-76-74-72-70-68-66-64-62-60-58-56-54-52-50-48-46-43-41-39-37-35-33-31-29-27-25-23-21-19-17-15-13-11-9-7-2/h88,92H,6-87H2,1-5H3/p+1.

What are the key properties of 2-[carboxy-(2-dotetracontanoyloxy-3-tetracontanoyloxypropoxy)methoxy]ethyl-trimethylazanium?

2-[carboxy-(2-dotetracontanoyloxy-3-tetracontanoyloxypropoxy)methoxy]ethyl-trimethylazanium has a molecular weight of 1430.47 g/mol, XLogP of 30.06, 89 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[carboxy-(2-dotetracontanoyloxy-3-tetracontanoyloxypropoxy)methoxy]ethyl-trimethylazanium is sourced from PubChem (CID 164505790), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).