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

C38H56N2 — CID 87817936

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

[3,4-dibutyl-2-(4-hexylphenyl)-5-(3-octylphenyl)pyrrol-1-ium-1-ylidene]azanide (PubChem CID 87817936) has the molecular formula C38H56N2 and a molecular weight of 540.88 g/mol. Its IUPAC name is [3,4-dibutyl-2-(4-hexylphenyl)-5-(3-octylphenyl)pyrrol-1-ium-1-ylidene]azanide.

Molecular Properties

• Compound Name: [3,4-dibutyl-2-(4-hexylphenyl)-5-(3-octylphenyl)pyrrol-1-ium-1-ylidene]azanide
• PubChem CID: 87817936
• Molecular Formula: C38H56N2
• Molecular Weight: 540.88 g/mol
• Exact Mass: 540.44
• IUPAC Name: [3,4-dibutyl-2-(4-hexylphenyl)-5-(3-octylphenyl)pyrrol-1-ium-1-ylidene]azanide
• SMILES: CCCCCCCCc1cccc(C2=C(CCCC)C(CCCC)=C(c3ccc(CCCCCC)cc3)[N+]2=[N-])c1
• InChI: InChI=1S/C38H56N2/c1-5-9-13-15-16-18-21-32-22-19-23-34(30-32)38-36(25-12-8-4)35(24-11-7-3)37(40(38)39)33-28-26-31(27-29-33)20-17-14-10-6-2/h19,22-23,26-30H,5-18,20-21,24-25H2,1-4H3
• InChIKey: LSIWZIHRSZJLLP-UHFFFAOYSA-N
• XLogP: 12.26
• TPSA: 25.31 Ų
• Rotatable Bonds: 20
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	540.88
LogP ≤ 5	12.26
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 [3,4-dibutyl-2-(4-hexylphenyl)-5-(3-octylphenyl)pyrrol-1-ium-1-ylidene]azanide?

The IUPAC name of [3,4-dibutyl-2-(4-hexylphenyl)-5-(3-octylphenyl)pyrrol-1-ium-1-ylidene]azanide (CID 87817936) is [3,4-dibutyl-2-(4-hexylphenyl)-5-(3-octylphenyl)pyrrol-1-ium-1-ylidene]azanide.

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

The canonical SMILES for [3,4-dibutyl-2-(4-hexylphenyl)-5-(3-octylphenyl)pyrrol-1-ium-1-ylidene]azanide is CCCCCCCCc1cccc(C2=C(CCCC)C(CCCC)=C(c3ccc(CCCCCC)cc3)[N+]2=[N-])c1.

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

The InChIKey is LSIWZIHRSZJLLP-UHFFFAOYSA-N. The full InChI is InChI=1S/C38H56N2/c1-5-9-13-15-16-18-21-32-22-19-23-34(30-32)38-36(25-12-8-4)35(24-11-7-3)37(40(38)39)33-28-26-31(27-29-33)20-17-14-10-6-2/h19,22-23,26-30H,5-18,20-21,24-25H2,1-4H3.

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

[3,4-dibutyl-2-(4-hexylphenyl)-5-(3-octylphenyl)pyrrol-1-ium-1-ylidene]azanide has a molecular weight of 540.88 g/mol, XLogP of 12.26, 20 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.

Where does this data come from?

All data for [3,4-dibutyl-2-(4-hexylphenyl)-5-(3-octylphenyl)pyrrol-1-ium-1-ylidene]azanide is sourced from PubChem (CID 87817936), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).