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

C38H56N2 — CID 87821081

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

[4-butyl-2-(3,5-dibutylphenyl)-5-(3,5-dimethylphenyl)-3-octylpyrrol-1-ium-1-ylidene]azanide (PubChem CID 87821081) has the molecular formula C38H56N2 and a molecular weight of 540.88 g/mol. Its IUPAC name is [4-butyl-2-(3,5-dibutylphenyl)-5-(3,5-dimethylphenyl)-3-octylpyrrol-1-ium-1-ylidene]azanide.

Molecular Properties

• Compound Name: [4-butyl-2-(3,5-dibutylphenyl)-5-(3,5-dimethylphenyl)-3-octylpyrrol-1-ium-1-ylidene]azanide
• PubChem CID: 87821081
• Molecular Formula: C38H56N2
• Molecular Weight: 540.88 g/mol
• Exact Mass: 540.44
• IUPAC Name: [4-butyl-2-(3,5-dibutylphenyl)-5-(3,5-dimethylphenyl)-3-octylpyrrol-1-ium-1-ylidene]azanide
• SMILES: CCCCCCCCC1=C(c2cc(CCCC)cc(CCCC)c2)[N+](=[N-])C(c2cc(C)cc(C)c2)=C1CCCC
• InChI: InChI=1S/C38H56N2/c1-7-11-15-16-17-18-22-36-35(21-14-10-4)37(33-24-29(5)23-30(6)25-33)40(39)38(36)34-27-31(19-12-8-2)26-32(28-34)20-13-9-3/h23-28H,7-22H2,1-6H3
• InChIKey: NUFDMPJOCDCMAX-UHFFFAOYSA-N
• XLogP: 12.10
• TPSA: 25.31 Ų
• Rotatable Bonds: 18
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	540.88
LogP ≤ 5	12.10
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-dimethylphenyl)-3-octylpyrrol-1-ium-1-ylidene]azanide?

The IUPAC name of [4-butyl-2-(3,5-dibutylphenyl)-5-(3,5-dimethylphenyl)-3-octylpyrrol-1-ium-1-ylidene]azanide (CID 87821081) is [4-butyl-2-(3,5-dibutylphenyl)-5-(3,5-dimethylphenyl)-3-octylpyrrol-1-ium-1-ylidene]azanide.

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

The canonical SMILES for [4-butyl-2-(3,5-dibutylphenyl)-5-(3,5-dimethylphenyl)-3-octylpyrrol-1-ium-1-ylidene]azanide is CCCCCCCCC1=C(c2cc(CCCC)cc(CCCC)c2)[N+](=[N-])C(c2cc(C)cc(C)c2)=C1CCCC.

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

The InChIKey is NUFDMPJOCDCMAX-UHFFFAOYSA-N. The full InChI is InChI=1S/C38H56N2/c1-7-11-15-16-17-18-22-36-35(21-14-10-4)37(33-24-29(5)23-30(6)25-33)40(39)38(36)34-27-31(19-12-8-2)26-32(28-34)20-13-9-3/h23-28H,7-22H2,1-6H3.

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

[4-butyl-2-(3,5-dibutylphenyl)-5-(3,5-dimethylphenyl)-3-octylpyrrol-1-ium-1-ylidene]azanide has a molecular weight of 540.88 g/mol, XLogP of 12.10, 18 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-dimethylphenyl)-3-octylpyrrol-1-ium-1-ylidene]azanide is sourced from PubChem (CID 87821081), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).