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

C39H58N2 — CID 87820528

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

[4-butyl-2-(3,5-dibutylphenyl)-5-(3,5-diethylphenyl)-3-heptylpyrrol-1-ium-1-ylidene]azanide (PubChem CID 87820528) has the molecular formula C39H58N2 and a molecular weight of 554.91 g/mol. Its IUPAC name is [4-butyl-2-(3,5-dibutylphenyl)-5-(3,5-diethylphenyl)-3-heptylpyrrol-1-ium-1-ylidene]azanide.

Molecular Properties

• Compound Name: [4-butyl-2-(3,5-dibutylphenyl)-5-(3,5-diethylphenyl)-3-heptylpyrrol-1-ium-1-ylidene]azanide
• PubChem CID: 87820528
• Molecular Formula: C39H58N2
• Molecular Weight: 554.91 g/mol
• Exact Mass: 554.46
• IUPAC Name: [4-butyl-2-(3,5-dibutylphenyl)-5-(3,5-diethylphenyl)-3-heptylpyrrol-1-ium-1-ylidene]azanide
• SMILES: CCCCCCCC1=C(c2cc(CCCC)cc(CCCC)c2)[N+](=[N-])C(c2cc(CC)cc(CC)c2)=C1CCCC
• InChI: InChI=1S/C39H58N2/c1-7-13-17-18-19-23-37-36(22-16-10-4)38(34-26-30(11-5)24-31(12-6)27-34)41(40)39(37)35-28-32(20-14-8-2)25-33(29-35)21-15-9-3/h24-29H,7-23H2,1-6H3
• InChIKey: QLFRHEZTDVOYDA-UHFFFAOYSA-N
• XLogP: 12.22
• TPSA: 25.31 Ų
• Rotatable Bonds: 19
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	554.91
LogP ≤ 5	12.22
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-diethylphenyl)-3-heptylpyrrol-1-ium-1-ylidene]azanide?

The IUPAC name of [4-butyl-2-(3,5-dibutylphenyl)-5-(3,5-diethylphenyl)-3-heptylpyrrol-1-ium-1-ylidene]azanide (CID 87820528) is [4-butyl-2-(3,5-dibutylphenyl)-5-(3,5-diethylphenyl)-3-heptylpyrrol-1-ium-1-ylidene]azanide.

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

The canonical SMILES for [4-butyl-2-(3,5-dibutylphenyl)-5-(3,5-diethylphenyl)-3-heptylpyrrol-1-ium-1-ylidene]azanide is CCCCCCCC1=C(c2cc(CCCC)cc(CCCC)c2)[N+](=[N-])C(c2cc(CC)cc(CC)c2)=C1CCCC.

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

The InChIKey is QLFRHEZTDVOYDA-UHFFFAOYSA-N. The full InChI is InChI=1S/C39H58N2/c1-7-13-17-18-19-23-37-36(22-16-10-4)38(34-26-30(11-5)24-31(12-6)27-34)41(40)39(37)35-28-32(20-14-8-2)25-33(29-35)21-15-9-3/h24-29H,7-23H2,1-6H3.

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

[4-butyl-2-(3,5-dibutylphenyl)-5-(3,5-diethylphenyl)-3-heptylpyrrol-1-ium-1-ylidene]azanide has a molecular weight of 554.91 g/mol, XLogP of 12.22, 19 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-diethylphenyl)-3-heptylpyrrol-1-ium-1-ylidene]azanide is sourced from PubChem (CID 87820528), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).