[5-(3-butylphenyl)-2-(2-octacos-3-ynylphenyl)-3-octylpyrrol-1-ium-1-ylidene]azanide

C56H88N2 — CID 87819463

About [5-(3-butylphenyl)-2-(2-octacos-3-ynylphenyl)-3-octylpyrrol-1-ium-1-ylidene]azanide

[5-(3-butylphenyl)-2-(2-octacos-3-ynylphenyl)-3-octylpyrrol-1-ium-1-ylidene]azanide (PubChem CID 87819463) has the molecular formula C56H88N2 and a molecular weight of 789.33 g/mol. Its IUPAC name is [5-(3-butylphenyl)-2-(2-octacos-3-ynylphenyl)-3-octylpyrrol-1-ium-1-ylidene]azanide.

Molecular Properties

• Compound Name: [5-(3-butylphenyl)-2-(2-octacos-3-ynylphenyl)-3-octylpyrrol-1-ium-1-ylidene]azanide
• PubChem CID: 87819463
• Molecular Formula: C56H88N2
• Molecular Weight: 789.33 g/mol
• Exact Mass: 788.69
• IUPAC Name: [5-(3-butylphenyl)-2-(2-octacos-3-ynylphenyl)-3-octylpyrrol-1-ium-1-ylidene]azanide
• SMILES: CCCCCCCCCCCCCCCCCCCCCCCCC#CCCc1ccccc1C1=C(CCCCCCCC)C=C(c2cccc(CCCC)c2)[N+]1=[N-]
• InChI: InChI=1S/C56H88N2/c1-4-7-10-12-14-15-16-17-18-19-20-21-22-23-24-25-26-27-28-29-30-31-32-33-35-36-43-51-44-38-39-47-54(51)56-53(45-37-34-13-11-8-5-2)49-55(58(56)57)52-46-40-42-50(48-52)41-9-6-3/h38-40,42,44,46-49H,4-32,34,36-37,41,43,45H2,1-3H3
• InChIKey: AMUUKMOJYVIEFI-UHFFFAOYSA-N
• XLogP: 18.51
• TPSA: 25.31 Ų
• Rotatable Bonds: 36
• Heavy Atoms: 58
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	789.33
LogP ≤ 5	18.51
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	0

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [5-(3-butylphenyl)-2-(2-octacos-3-ynylphenyl)-3-octylpyrrol-1-ium-1-ylidene]azanide?

The IUPAC name of [5-(3-butylphenyl)-2-(2-octacos-3-ynylphenyl)-3-octylpyrrol-1-ium-1-ylidene]azanide (CID 87819463) is [5-(3-butylphenyl)-2-(2-octacos-3-ynylphenyl)-3-octylpyrrol-1-ium-1-ylidene]azanide.

What is the SMILES notation for [5-(3-butylphenyl)-2-(2-octacos-3-ynylphenyl)-3-octylpyrrol-1-ium-1-ylidene]azanide?

The canonical SMILES for [5-(3-butylphenyl)-2-(2-octacos-3-ynylphenyl)-3-octylpyrrol-1-ium-1-ylidene]azanide is CCCCCCCCCCCCCCCCCCCCCCCCC#CCCc1ccccc1C1=C(CCCCCCCC)C=C(c2cccc(CCCC)c2)[N+]1=[N-].

What is the InChIKey of [5-(3-butylphenyl)-2-(2-octacos-3-ynylphenyl)-3-octylpyrrol-1-ium-1-ylidene]azanide?

The InChIKey is AMUUKMOJYVIEFI-UHFFFAOYSA-N. The full InChI is InChI=1S/C56H88N2/c1-4-7-10-12-14-15-16-17-18-19-20-21-22-23-24-25-26-27-28-29-30-31-32-33-35-36-43-51-44-38-39-47-54(51)56-53(45-37-34-13-11-8-5-2)49-55(58(56)57)52-46-40-42-50(48-52)41-9-6-3/h38-40,42,44,46-49H,4-32,34,36-37,41,43,45H2,1-3H3.

What are the key properties of [5-(3-butylphenyl)-2-(2-octacos-3-ynylphenyl)-3-octylpyrrol-1-ium-1-ylidene]azanide?

[5-(3-butylphenyl)-2-(2-octacos-3-ynylphenyl)-3-octylpyrrol-1-ium-1-ylidene]azanide has a molecular weight of 789.33 g/mol, XLogP of 18.51, 36 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.

Where does this data come from?

All data for [5-(3-butylphenyl)-2-(2-octacos-3-ynylphenyl)-3-octylpyrrol-1-ium-1-ylidene]azanide is sourced from PubChem (CID 87819463), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).