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

C40H60N2 — CID 87821217

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

[4-butyl-3-hexyl-2-(4-hexylphenyl)-5-(4-octylphenyl)pyrrol-1-ium-1-ylidene]azanide (PubChem CID 87821217) has the molecular formula C40H60N2 and a molecular weight of 568.93 g/mol. Its IUPAC name is [4-butyl-3-hexyl-2-(4-hexylphenyl)-5-(4-octylphenyl)pyrrol-1-ium-1-ylidene]azanide.

Molecular Properties

• Compound Name: [4-butyl-3-hexyl-2-(4-hexylphenyl)-5-(4-octylphenyl)pyrrol-1-ium-1-ylidene]azanide
• PubChem CID: 87821217
• Molecular Formula: C40H60N2
• Molecular Weight: 568.93 g/mol
• Exact Mass: 568.48
• IUPAC Name: [4-butyl-3-hexyl-2-(4-hexylphenyl)-5-(4-octylphenyl)pyrrol-1-ium-1-ylidene]azanide
• SMILES: CCCCCCCCc1ccc(C2=C(CCCC)C(CCCCCC)=C(c3ccc(CCCCCC)cc3)[N+]2=[N-])cc1
• InChI: InChI=1S/C40H60N2/c1-5-9-13-16-17-19-22-34-27-29-35(30-28-34)39-37(23-12-8-4)38(24-20-15-11-7-3)40(42(39)41)36-31-25-33(26-32-36)21-18-14-10-6-2/h25-32H,5-24H2,1-4H3
• InChIKey: LNSAOHXCUFOMRD-UHFFFAOYSA-N
• XLogP: 13.04
• TPSA: 25.31 Ų
• Rotatable Bonds: 22
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	568.93
LogP ≤ 5	13.04
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 [4-butyl-3-hexyl-2-(4-hexylphenyl)-5-(4-octylphenyl)pyrrol-1-ium-1-ylidene]azanide?

The IUPAC name of [4-butyl-3-hexyl-2-(4-hexylphenyl)-5-(4-octylphenyl)pyrrol-1-ium-1-ylidene]azanide (CID 87821217) is [4-butyl-3-hexyl-2-(4-hexylphenyl)-5-(4-octylphenyl)pyrrol-1-ium-1-ylidene]azanide.

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

The canonical SMILES for [4-butyl-3-hexyl-2-(4-hexylphenyl)-5-(4-octylphenyl)pyrrol-1-ium-1-ylidene]azanide is CCCCCCCCc1ccc(C2=C(CCCC)C(CCCCCC)=C(c3ccc(CCCCCC)cc3)[N+]2=[N-])cc1.

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

The InChIKey is LNSAOHXCUFOMRD-UHFFFAOYSA-N. The full InChI is InChI=1S/C40H60N2/c1-5-9-13-16-17-19-22-34-27-29-35(30-28-34)39-37(23-12-8-4)38(24-20-15-11-7-3)40(42(39)41)36-31-25-33(26-32-36)21-18-14-10-6-2/h25-32H,5-24H2,1-4H3.

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

[4-butyl-3-hexyl-2-(4-hexylphenyl)-5-(4-octylphenyl)pyrrol-1-ium-1-ylidene]azanide has a molecular weight of 568.93 g/mol, XLogP of 13.04, 22 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.

Where does this data come from?

All data for [4-butyl-3-hexyl-2-(4-hexylphenyl)-5-(4-octylphenyl)pyrrol-1-ium-1-ylidene]azanide is sourced from PubChem (CID 87821217), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).