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

C42H64N2 — CID 87819036

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

[3,4-dibutyl-2-(3,4,5-trimethylphenyl)-5-(3,4,5-tripentylphenyl)pyrrol-1-ium-1-ylidene]azanide (PubChem CID 87819036) has the molecular formula C42H64N2 and a molecular weight of 596.99 g/mol. Its IUPAC name is [3,4-dibutyl-2-(3,4,5-trimethylphenyl)-5-(3,4,5-tripentylphenyl)pyrrol-1-ium-1-ylidene]azanide.

Molecular Properties

• Compound Name: [3,4-dibutyl-2-(3,4,5-trimethylphenyl)-5-(3,4,5-tripentylphenyl)pyrrol-1-ium-1-ylidene]azanide
• PubChem CID: 87819036
• Molecular Formula: C42H64N2
• Molecular Weight: 596.99 g/mol
• Exact Mass: 596.51
• IUPAC Name: [3,4-dibutyl-2-(3,4,5-trimethylphenyl)-5-(3,4,5-tripentylphenyl)pyrrol-1-ium-1-ylidene]azanide
• SMILES: CCCCCc1cc(C2=C(CCCC)C(CCCC)=C(c3cc(C)c(C)c(C)c3)[N+]2=[N-])cc(CCCCC)c1CCCCC
• InChI: InChI=1S/C42H64N2/c1-9-14-19-22-34-29-37(30-35(23-20-15-10-2)38(34)26-21-16-11-3)42-40(25-18-13-5)39(24-17-12-4)41(44(42)43)36-27-31(6)33(8)32(7)28-36/h27-30H,9-26H2,1-8H3
• InChIKey: PZOYABZQCGJFBP-UHFFFAOYSA-N
• XLogP: 13.36
• TPSA: 25.31 Ų
• Rotatable Bonds: 20
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	596.99
LogP ≤ 5	13.36
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-(3,4,5-trimethylphenyl)-5-(3,4,5-tripentylphenyl)pyrrol-1-ium-1-ylidene]azanide?

The IUPAC name of [3,4-dibutyl-2-(3,4,5-trimethylphenyl)-5-(3,4,5-tripentylphenyl)pyrrol-1-ium-1-ylidene]azanide (CID 87819036) is [3,4-dibutyl-2-(3,4,5-trimethylphenyl)-5-(3,4,5-tripentylphenyl)pyrrol-1-ium-1-ylidene]azanide.

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

The canonical SMILES for [3,4-dibutyl-2-(3,4,5-trimethylphenyl)-5-(3,4,5-tripentylphenyl)pyrrol-1-ium-1-ylidene]azanide is CCCCCc1cc(C2=C(CCCC)C(CCCC)=C(c3cc(C)c(C)c(C)c3)[N+]2=[N-])cc(CCCCC)c1CCCCC.

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

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

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

[3,4-dibutyl-2-(3,4,5-trimethylphenyl)-5-(3,4,5-tripentylphenyl)pyrrol-1-ium-1-ylidene]azanide has a molecular weight of 596.99 g/mol, XLogP of 13.36, 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-(3,4,5-trimethylphenyl)-5-(3,4,5-tripentylphenyl)pyrrol-1-ium-1-ylidene]azanide is sourced from PubChem (CID 87819036), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).