[4-hexyl-3-pentyl-2-(3,4,5-triethylphenyl)-5-(3,4,5-tripropylphenyl)pyrrol-1-ium-1-ylidene]azanide

C42H64N2 — CID 87821734

About [4-hexyl-3-pentyl-2-(3,4,5-triethylphenyl)-5-(3,4,5-tripropylphenyl)pyrrol-1-ium-1-ylidene]azanide

[4-hexyl-3-pentyl-2-(3,4,5-triethylphenyl)-5-(3,4,5-tripropylphenyl)pyrrol-1-ium-1-ylidene]azanide (PubChem CID 87821734) has the molecular formula C42H64N2 and a molecular weight of 596.99 g/mol. Its IUPAC name is [4-hexyl-3-pentyl-2-(3,4,5-triethylphenyl)-5-(3,4,5-tripropylphenyl)pyrrol-1-ium-1-ylidene]azanide.

Molecular Properties

• Compound Name: [4-hexyl-3-pentyl-2-(3,4,5-triethylphenyl)-5-(3,4,5-tripropylphenyl)pyrrol-1-ium-1-ylidene]azanide
• PubChem CID: 87821734
• Molecular Formula: C42H64N2
• Molecular Weight: 596.99 g/mol
• Exact Mass: 596.51
• IUPAC Name: [4-hexyl-3-pentyl-2-(3,4,5-triethylphenyl)-5-(3,4,5-tripropylphenyl)pyrrol-1-ium-1-ylidene]azanide
• SMILES: CCCCCCC1=C(c2cc(CCC)c(CCC)c(CCC)c2)[N+](=[N-])C(c2cc(CC)c(CC)c(CC)c2)=C1CCCCC
• InChI: InChI=1S/C42H64N2/c1-9-17-19-21-26-40-39(25-20-18-10-2)41(35-27-31(14-6)37(16-8)32(15-7)28-35)44(43)42(40)36-29-33(22-11-3)38(24-13-5)34(30-36)23-12-4/h27-30H,9-26H2,1-8H3
• InChIKey: RINNZACBVRDIMT-UHFFFAOYSA-N
• XLogP: 12.95
• 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	12.95
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-hexyl-3-pentyl-2-(3,4,5-triethylphenyl)-5-(3,4,5-tripropylphenyl)pyrrol-1-ium-1-ylidene]azanide?

The IUPAC name of [4-hexyl-3-pentyl-2-(3,4,5-triethylphenyl)-5-(3,4,5-tripropylphenyl)pyrrol-1-ium-1-ylidene]azanide (CID 87821734) is [4-hexyl-3-pentyl-2-(3,4,5-triethylphenyl)-5-(3,4,5-tripropylphenyl)pyrrol-1-ium-1-ylidene]azanide.

What is the SMILES notation for [4-hexyl-3-pentyl-2-(3,4,5-triethylphenyl)-5-(3,4,5-tripropylphenyl)pyrrol-1-ium-1-ylidene]azanide?

The canonical SMILES for [4-hexyl-3-pentyl-2-(3,4,5-triethylphenyl)-5-(3,4,5-tripropylphenyl)pyrrol-1-ium-1-ylidene]azanide is CCCCCCC1=C(c2cc(CCC)c(CCC)c(CCC)c2)[N+](=[N-])C(c2cc(CC)c(CC)c(CC)c2)=C1CCCCC.

What is the InChIKey of [4-hexyl-3-pentyl-2-(3,4,5-triethylphenyl)-5-(3,4,5-tripropylphenyl)pyrrol-1-ium-1-ylidene]azanide?

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

What are the key properties of [4-hexyl-3-pentyl-2-(3,4,5-triethylphenyl)-5-(3,4,5-tripropylphenyl)pyrrol-1-ium-1-ylidene]azanide?

[4-hexyl-3-pentyl-2-(3,4,5-triethylphenyl)-5-(3,4,5-tripropylphenyl)pyrrol-1-ium-1-ylidene]azanide has a molecular weight of 596.99 g/mol, XLogP of 12.95, 20 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.

Where does this data come from?

All data for [4-hexyl-3-pentyl-2-(3,4,5-triethylphenyl)-5-(3,4,5-tripropylphenyl)pyrrol-1-ium-1-ylidene]azanide is sourced from PubChem (CID 87821734), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).