[3,4-dibutyl-2-(3-butylphenyl)-5-(2-octacos-3-ynylphenyl)pyrrol-1-ium-1-ylidene]azanide

C56H88N2 — CID 87818357

About [3,4-dibutyl-2-(3-butylphenyl)-5-(2-octacos-3-ynylphenyl)pyrrol-1-ium-1-ylidene]azanide

[3,4-dibutyl-2-(3-butylphenyl)-5-(2-octacos-3-ynylphenyl)pyrrol-1-ium-1-ylidene]azanide (PubChem CID 87818357) has the molecular formula C56H88N2 and a molecular weight of 789.33 g/mol. Its IUPAC name is [3,4-dibutyl-2-(3-butylphenyl)-5-(2-octacos-3-ynylphenyl)pyrrol-1-ium-1-ylidene]azanide.

Molecular Properties

• Compound Name: [3,4-dibutyl-2-(3-butylphenyl)-5-(2-octacos-3-ynylphenyl)pyrrol-1-ium-1-ylidene]azanide
• PubChem CID: 87818357
• Molecular Formula: C56H88N2
• Molecular Weight: 789.33 g/mol
• Exact Mass: 788.69
• IUPAC Name: [3,4-dibutyl-2-(3-butylphenyl)-5-(2-octacos-3-ynylphenyl)pyrrol-1-ium-1-ylidene]azanide
• SMILES: CCCCCCCCCCCCCCCCCCCCCCCCC#CCCc1ccccc1C1=C(CCCC)C(CCCC)=C(c2cccc(CCCC)c2)[N+]1=[N-]
• InChI: InChI=1S/C56H88N2/c1-5-9-13-14-15-16-17-18-19-20-21-22-23-24-25-26-27-28-29-30-31-32-33-34-35-36-42-50-43-37-38-47-52(50)56-54(46-12-8-4)53(45-11-7-3)55(58(56)57)51-44-39-41-49(48-51)40-10-6-2/h37-39,41,43-44,47-48H,5-33,36,40,42,45-46H2,1-4H3
• InChIKey: URGUZJIDXNTRPR-UHFFFAOYSA-N
• XLogP: 18.51
• TPSA: 25.31 Ų
• Rotatable Bonds: 35
• 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 [3,4-dibutyl-2-(3-butylphenyl)-5-(2-octacos-3-ynylphenyl)pyrrol-1-ium-1-ylidene]azanide?

The IUPAC name of [3,4-dibutyl-2-(3-butylphenyl)-5-(2-octacos-3-ynylphenyl)pyrrol-1-ium-1-ylidene]azanide (CID 87818357) is [3,4-dibutyl-2-(3-butylphenyl)-5-(2-octacos-3-ynylphenyl)pyrrol-1-ium-1-ylidene]azanide.

What is the SMILES notation for [3,4-dibutyl-2-(3-butylphenyl)-5-(2-octacos-3-ynylphenyl)pyrrol-1-ium-1-ylidene]azanide?

The canonical SMILES for [3,4-dibutyl-2-(3-butylphenyl)-5-(2-octacos-3-ynylphenyl)pyrrol-1-ium-1-ylidene]azanide is CCCCCCCCCCCCCCCCCCCCCCCCC#CCCc1ccccc1C1=C(CCCC)C(CCCC)=C(c2cccc(CCCC)c2)[N+]1=[N-].

What is the InChIKey of [3,4-dibutyl-2-(3-butylphenyl)-5-(2-octacos-3-ynylphenyl)pyrrol-1-ium-1-ylidene]azanide?

The InChIKey is URGUZJIDXNTRPR-UHFFFAOYSA-N. The full InChI is InChI=1S/C56H88N2/c1-5-9-13-14-15-16-17-18-19-20-21-22-23-24-25-26-27-28-29-30-31-32-33-34-35-36-42-50-43-37-38-47-52(50)56-54(46-12-8-4)53(45-11-7-3)55(58(56)57)51-44-39-41-49(48-51)40-10-6-2/h37-39,41,43-44,47-48H,5-33,36,40,42,45-46H2,1-4H3.

What are the key properties of [3,4-dibutyl-2-(3-butylphenyl)-5-(2-octacos-3-ynylphenyl)pyrrol-1-ium-1-ylidene]azanide?

[3,4-dibutyl-2-(3-butylphenyl)-5-(2-octacos-3-ynylphenyl)pyrrol-1-ium-1-ylidene]azanide has a molecular weight of 789.33 g/mol, XLogP of 18.51, 35 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.

Where does this data come from?

All data for [3,4-dibutyl-2-(3-butylphenyl)-5-(2-octacos-3-ynylphenyl)pyrrol-1-ium-1-ylidene]azanide is sourced from PubChem (CID 87818357), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).