[2-(4-butylphenyl)-3,4-dioctyl-5-(4-octylphenyl)pyrrol-1-ium-1-ylidene]azanide

C44H68N2 — CID 87819343

About [2-(4-butylphenyl)-3,4-dioctyl-5-(4-octylphenyl)pyrrol-1-ium-1-ylidene]azanide

[2-(4-butylphenyl)-3,4-dioctyl-5-(4-octylphenyl)pyrrol-1-ium-1-ylidene]azanide (PubChem CID 87819343) has the molecular formula C44H68N2 and a molecular weight of 625.04 g/mol. Its IUPAC name is [2-(4-butylphenyl)-3,4-dioctyl-5-(4-octylphenyl)pyrrol-1-ium-1-ylidene]azanide.

Molecular Properties

• Compound Name: [2-(4-butylphenyl)-3,4-dioctyl-5-(4-octylphenyl)pyrrol-1-ium-1-ylidene]azanide
• PubChem CID: 87819343
• Molecular Formula: C44H68N2
• Molecular Weight: 625.04 g/mol
• Exact Mass: 624.54
• IUPAC Name: [2-(4-butylphenyl)-3,4-dioctyl-5-(4-octylphenyl)pyrrol-1-ium-1-ylidene]azanide
• SMILES: CCCCCCCCC1=C(c2ccc(CCCC)cc2)[N+](=[N-])C(c2ccc(CCCCCCCC)cc2)=C1CCCCCCCC
• InChI: InChI=1S/C44H68N2/c1-5-9-13-16-19-22-26-38-31-35-40(36-32-38)44-42(28-24-21-18-15-11-7-3)41(27-23-20-17-14-10-6-2)43(46(44)45)39-33-29-37(30-34-39)25-12-8-4/h29-36H,5-28H2,1-4H3
• InChIKey: YUWPDUOSOGUQHH-UHFFFAOYSA-N
• XLogP: 14.60
• TPSA: 25.31 Ų
• Rotatable Bonds: 26
• Heavy Atoms: 46
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	625.04
LogP ≤ 5	14.60
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'}

Frequently Asked Questions

What is the IUPAC name of [2-(4-butylphenyl)-3,4-dioctyl-5-(4-octylphenyl)pyrrol-1-ium-1-ylidene]azanide?

The IUPAC name of [2-(4-butylphenyl)-3,4-dioctyl-5-(4-octylphenyl)pyrrol-1-ium-1-ylidene]azanide (CID 87819343) is [2-(4-butylphenyl)-3,4-dioctyl-5-(4-octylphenyl)pyrrol-1-ium-1-ylidene]azanide.

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

The canonical SMILES for [2-(4-butylphenyl)-3,4-dioctyl-5-(4-octylphenyl)pyrrol-1-ium-1-ylidene]azanide is CCCCCCCCC1=C(c2ccc(CCCC)cc2)[N+](=[N-])C(c2ccc(CCCCCCCC)cc2)=C1CCCCCCCC.

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

The InChIKey is YUWPDUOSOGUQHH-UHFFFAOYSA-N. The full InChI is InChI=1S/C44H68N2/c1-5-9-13-16-19-22-26-38-31-35-40(36-32-38)44-42(28-24-21-18-15-11-7-3)41(27-23-20-17-14-10-6-2)43(46(44)45)39-33-29-37(30-34-39)25-12-8-4/h29-36H,5-28H2,1-4H3.

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

[2-(4-butylphenyl)-3,4-dioctyl-5-(4-octylphenyl)pyrrol-1-ium-1-ylidene]azanide has a molecular weight of 625.04 g/mol, XLogP of 14.60, 26 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.

Where does this data come from?

All data for [2-(4-butylphenyl)-3,4-dioctyl-5-(4-octylphenyl)pyrrol-1-ium-1-ylidene]azanide is sourced from PubChem (CID 87819343), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).