[4-butyl-2-(3-butylphenyl)-5-(4-hexylphenyl)-3-nonadecylpyrrol-1-ium-1-ylidene]azanide

C49H78N2 — CID 87819812

About [4-butyl-2-(3-butylphenyl)-5-(4-hexylphenyl)-3-nonadecylpyrrol-1-ium-1-ylidene]azanide

[4-butyl-2-(3-butylphenyl)-5-(4-hexylphenyl)-3-nonadecylpyrrol-1-ium-1-ylidene]azanide (PubChem CID 87819812) has the molecular formula C49H78N2 and a molecular weight of 695.18 g/mol. Its IUPAC name is [4-butyl-2-(3-butylphenyl)-5-(4-hexylphenyl)-3-nonadecylpyrrol-1-ium-1-ylidene]azanide.

Molecular Properties

• Compound Name: [4-butyl-2-(3-butylphenyl)-5-(4-hexylphenyl)-3-nonadecylpyrrol-1-ium-1-ylidene]azanide
• PubChem CID: 87819812
• Molecular Formula: C49H78N2
• Molecular Weight: 695.18 g/mol
• Exact Mass: 694.62
• IUPAC Name: [4-butyl-2-(3-butylphenyl)-5-(4-hexylphenyl)-3-nonadecylpyrrol-1-ium-1-ylidene]azanide
• SMILES: CCCCCCCCCCCCCCCCCCCC1=C(c2cccc(CCCC)c2)[N+](=[N-])C(c2ccc(CCCCCC)cc2)=C1CCCC
• InChI: InChI=1S/C49H78N2/c1-5-9-13-15-16-17-18-19-20-21-22-23-24-25-26-27-29-36-47-46(35-12-8-4)48(44-39-37-42(38-40-44)32-28-14-10-6-2)51(50)49(47)45-34-30-33-43(41-45)31-11-7-3/h30,33-34,37-41H,5-29,31-32,35-36H2,1-4H3
• InChIKey: KKOJHPUHULYAFR-UHFFFAOYSA-N
• XLogP: 16.55
• TPSA: 25.31 Ų
• Rotatable Bonds: 31
• Heavy Atoms: 51
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	695.18
LogP ≤ 5	16.55
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-butylphenyl)-5-(4-hexylphenyl)-3-nonadecylpyrrol-1-ium-1-ylidene]azanide?

The IUPAC name of [4-butyl-2-(3-butylphenyl)-5-(4-hexylphenyl)-3-nonadecylpyrrol-1-ium-1-ylidene]azanide (CID 87819812) is [4-butyl-2-(3-butylphenyl)-5-(4-hexylphenyl)-3-nonadecylpyrrol-1-ium-1-ylidene]azanide.

What is the SMILES notation for [4-butyl-2-(3-butylphenyl)-5-(4-hexylphenyl)-3-nonadecylpyrrol-1-ium-1-ylidene]azanide?

The canonical SMILES for [4-butyl-2-(3-butylphenyl)-5-(4-hexylphenyl)-3-nonadecylpyrrol-1-ium-1-ylidene]azanide is CCCCCCCCCCCCCCCCCCCC1=C(c2cccc(CCCC)c2)[N+](=[N-])C(c2ccc(CCCCCC)cc2)=C1CCCC.

What is the InChIKey of [4-butyl-2-(3-butylphenyl)-5-(4-hexylphenyl)-3-nonadecylpyrrol-1-ium-1-ylidene]azanide?

The InChIKey is KKOJHPUHULYAFR-UHFFFAOYSA-N. The full InChI is InChI=1S/C49H78N2/c1-5-9-13-15-16-17-18-19-20-21-22-23-24-25-26-27-29-36-47-46(35-12-8-4)48(44-39-37-42(38-40-44)32-28-14-10-6-2)51(50)49(47)45-34-30-33-43(41-45)31-11-7-3/h30,33-34,37-41H,5-29,31-32,35-36H2,1-4H3.

What are the key properties of [4-butyl-2-(3-butylphenyl)-5-(4-hexylphenyl)-3-nonadecylpyrrol-1-ium-1-ylidene]azanide?

[4-butyl-2-(3-butylphenyl)-5-(4-hexylphenyl)-3-nonadecylpyrrol-1-ium-1-ylidene]azanide has a molecular weight of 695.18 g/mol, XLogP of 16.55, 31 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.

Where does this data come from?

All data for [4-butyl-2-(3-butylphenyl)-5-(4-hexylphenyl)-3-nonadecylpyrrol-1-ium-1-ylidene]azanide is sourced from PubChem (CID 87819812), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).