[4-butyl-2-(3,5-dibutylphenyl)-5-(3,5-dihexylphenyl)-3-ethylpyrrol-1-ium-1-ylidene]azanide

C42H64N2 — CID 87822914

About [4-butyl-2-(3,5-dibutylphenyl)-5-(3,5-dihexylphenyl)-3-ethylpyrrol-1-ium-1-ylidene]azanide

[4-butyl-2-(3,5-dibutylphenyl)-5-(3,5-dihexylphenyl)-3-ethylpyrrol-1-ium-1-ylidene]azanide (PubChem CID 87822914) has the molecular formula C42H64N2 and a molecular weight of 596.99 g/mol. Its IUPAC name is [4-butyl-2-(3,5-dibutylphenyl)-5-(3,5-dihexylphenyl)-3-ethylpyrrol-1-ium-1-ylidene]azanide.

Molecular Properties

• Compound Name: [4-butyl-2-(3,5-dibutylphenyl)-5-(3,5-dihexylphenyl)-3-ethylpyrrol-1-ium-1-ylidene]azanide
• PubChem CID: 87822914
• Molecular Formula: C42H64N2
• Molecular Weight: 596.99 g/mol
• Exact Mass: 596.51
• IUPAC Name: [4-butyl-2-(3,5-dibutylphenyl)-5-(3,5-dihexylphenyl)-3-ethylpyrrol-1-ium-1-ylidene]azanide
• SMILES: CCCCCCc1cc(CCCCCC)cc(C2=C(CCCC)C(CC)=C(c3cc(CCCC)cc(CCCC)c3)[N+]2=[N-])c1
• InChI: InChI=1S/C42H64N2/c1-7-13-18-20-24-35-28-36(25-21-19-14-8-2)32-38(31-35)42-40(26-17-11-5)39(12-6)41(44(42)43)37-29-33(22-15-9-3)27-34(30-37)23-16-10-4/h27-32H,7-26H2,1-6H3
• InChIKey: KCBNTSFOLZMCMD-UHFFFAOYSA-N
• XLogP: 13.39
• TPSA: 25.31 Ų
• Rotatable Bonds: 22
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	596.99
LogP ≤ 5	13.39
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-2-(3,5-dibutylphenyl)-5-(3,5-dihexylphenyl)-3-ethylpyrrol-1-ium-1-ylidene]azanide?

The IUPAC name of [4-butyl-2-(3,5-dibutylphenyl)-5-(3,5-dihexylphenyl)-3-ethylpyrrol-1-ium-1-ylidene]azanide (CID 87822914) is [4-butyl-2-(3,5-dibutylphenyl)-5-(3,5-dihexylphenyl)-3-ethylpyrrol-1-ium-1-ylidene]azanide.

What is the SMILES notation for [4-butyl-2-(3,5-dibutylphenyl)-5-(3,5-dihexylphenyl)-3-ethylpyrrol-1-ium-1-ylidene]azanide?

The canonical SMILES for [4-butyl-2-(3,5-dibutylphenyl)-5-(3,5-dihexylphenyl)-3-ethylpyrrol-1-ium-1-ylidene]azanide is CCCCCCc1cc(CCCCCC)cc(C2=C(CCCC)C(CC)=C(c3cc(CCCC)cc(CCCC)c3)[N+]2=[N-])c1.

What is the InChIKey of [4-butyl-2-(3,5-dibutylphenyl)-5-(3,5-dihexylphenyl)-3-ethylpyrrol-1-ium-1-ylidene]azanide?

The InChIKey is KCBNTSFOLZMCMD-UHFFFAOYSA-N. The full InChI is InChI=1S/C42H64N2/c1-7-13-18-20-24-35-28-36(25-21-19-14-8-2)32-38(31-35)42-40(26-17-11-5)39(12-6)41(44(42)43)37-29-33(22-15-9-3)27-34(30-37)23-16-10-4/h27-32H,7-26H2,1-6H3.

What are the key properties of [4-butyl-2-(3,5-dibutylphenyl)-5-(3,5-dihexylphenyl)-3-ethylpyrrol-1-ium-1-ylidene]azanide?

[4-butyl-2-(3,5-dibutylphenyl)-5-(3,5-dihexylphenyl)-3-ethylpyrrol-1-ium-1-ylidene]azanide has a molecular weight of 596.99 g/mol, XLogP of 13.39, 22 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.

Where does this data come from?

All data for [4-butyl-2-(3,5-dibutylphenyl)-5-(3,5-dihexylphenyl)-3-ethylpyrrol-1-ium-1-ylidene]azanide is sourced from PubChem (CID 87822914), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).