2-butyloctyl 20-(2-butyloctoxy)-11-[decyl-[3-(2-methylimidazol-1-yl)propyl]amino]icosanoate

C61H119N3O3 — CID 170076295

About 2-butyloctyl 20-(2-butyloctoxy)-11-[decyl-[3-(2-methylimidazol-1-yl)propyl]amino]icosanoate

2-butyloctyl 20-(2-butyloctoxy)-11-[decyl-[3-(2-methylimidazol-1-yl)propyl]amino]icosanoate (PubChem CID 170076295) has the molecular formula C61H119N3O3 and a molecular weight of 942.64 g/mol. Its IUPAC name is 2-butyloctyl 20-(2-butyloctoxy)-11-[decyl-[3-(2-methylimidazol-1-yl)propyl]amino]icosanoate.

Molecular Properties

• Compound Name: 2-butyloctyl 20-(2-butyloctoxy)-11-[decyl-[3-(2-methylimidazol-1-yl)propyl]amino]icosanoate
• PubChem CID: 170076295
• Molecular Formula: C61H119N3O3
• Molecular Weight: 942.64 g/mol
• Exact Mass: 941.93
• IUPAC Name: 2-butyloctyl 20-(2-butyloctoxy)-11-[decyl-[3-(2-methylimidazol-1-yl)propyl]amino]icosanoate
• SMILES: CCCCCCCCCCN(CCCn1ccnc1C)C(CCCCCCCCCOCC(CCCC)CCCCCC)CCCCCCCCCC(=O)OCC(CCCC)CCCCCC
• InChI: InChI=1S/C61H119N3O3/c1-7-12-17-20-21-27-32-39-50-64(52-41-51-63-53-49-62-57(63)6)60(47-37-30-25-23-28-33-40-54-66-55-58(42-15-10-4)44-34-18-13-8-2)46-36-29-24-22-26-31-38-48-61(65)67-56-59(43-16-11-5)45-35-19-14-9-3/h49,53,58-60H,7-48,50-52,54-56H2,1-6H3
• InChIKey: QFSUEUZYYZMCTK-UHFFFAOYSA-N
• XLogP: 19.14
• TPSA: 56.59 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 54
• Heavy Atoms: 67
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	942.64
LogP ≤ 5	19.14
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-butyloctyl 20-(2-butyloctoxy)-11-[decyl-[3-(2-methylimidazol-1-yl)propyl]amino]icosanoate?

The IUPAC name of 2-butyloctyl 20-(2-butyloctoxy)-11-[decyl-[3-(2-methylimidazol-1-yl)propyl]amino]icosanoate (CID 170076295) is 2-butyloctyl 20-(2-butyloctoxy)-11-[decyl-[3-(2-methylimidazol-1-yl)propyl]amino]icosanoate.

What is the SMILES notation for 2-butyloctyl 20-(2-butyloctoxy)-11-[decyl-[3-(2-methylimidazol-1-yl)propyl]amino]icosanoate?

The canonical SMILES for 2-butyloctyl 20-(2-butyloctoxy)-11-[decyl-[3-(2-methylimidazol-1-yl)propyl]amino]icosanoate is CCCCCCCCCCN(CCCn1ccnc1C)C(CCCCCCCCCOCC(CCCC)CCCCCC)CCCCCCCCCC(=O)OCC(CCCC)CCCCCC.

What is the InChIKey of 2-butyloctyl 20-(2-butyloctoxy)-11-[decyl-[3-(2-methylimidazol-1-yl)propyl]amino]icosanoate?

The InChIKey is QFSUEUZYYZMCTK-UHFFFAOYSA-N. The full InChI is InChI=1S/C61H119N3O3/c1-7-12-17-20-21-27-32-39-50-64(52-41-51-63-53-49-62-57(63)6)60(47-37-30-25-23-28-33-40-54-66-55-58(42-15-10-4)44-34-18-13-8-2)46-36-29-24-22-26-31-38-48-61(65)67-56-59(43-16-11-5)45-35-19-14-9-3/h49,53,58-60H,7-48,50-52,54-56H2,1-6H3.

What are the key properties of 2-butyloctyl 20-(2-butyloctoxy)-11-[decyl-[3-(2-methylimidazol-1-yl)propyl]amino]icosanoate?

2-butyloctyl 20-(2-butyloctoxy)-11-[decyl-[3-(2-methylimidazol-1-yl)propyl]amino]icosanoate has a molecular weight of 942.64 g/mol, XLogP of 19.14, 54 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 2-butyloctyl 20-(2-butyloctoxy)-11-[decyl-[3-(2-methylimidazol-1-yl)propyl]amino]icosanoate is sourced from PubChem (CID 170076295), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).