[3-butyl-2-(3-butylphenyl)-5-(2-tetracos-3-enylphenyl)pyrrol-1-ium-1-ylidene]azanide

C48H74N2 — CID 87817468

About [3-butyl-2-(3-butylphenyl)-5-(2-tetracos-3-enylphenyl)pyrrol-1-ium-1-ylidene]azanide

[3-butyl-2-(3-butylphenyl)-5-(2-tetracos-3-enylphenyl)pyrrol-1-ium-1-ylidene]azanide (PubChem CID 87817468) has the molecular formula C48H74N2 and a molecular weight of 679.13 g/mol. Its IUPAC name is [3-butyl-2-(3-butylphenyl)-5-(2-tetracos-3-enylphenyl)pyrrol-1-ium-1-ylidene]azanide.

Molecular Properties

• Compound Name: [3-butyl-2-(3-butylphenyl)-5-(2-tetracos-3-enylphenyl)pyrrol-1-ium-1-ylidene]azanide
• PubChem CID: 87817468
• Molecular Formula: C48H74N2
• Molecular Weight: 679.13 g/mol
• Exact Mass: 678.59
• IUPAC Name: [3-butyl-2-(3-butylphenyl)-5-(2-tetracos-3-enylphenyl)pyrrol-1-ium-1-ylidene]azanide
• SMILES: CCCCCCCCCCCCCCCCCCCCC=CCCc1ccccc1C1=CC(CCCC)=C(c2cccc(CCCC)c2)[N+]1=[N-]
• InChI: InChI=1S/C48H74N2/c1-4-7-10-11-12-13-14-15-16-17-18-19-20-21-22-23-24-25-26-27-28-29-36-43-37-30-31-39-46(43)47-41-45(35-9-6-3)48(50(47)49)44-38-32-34-42(40-44)33-8-5-2/h27-28,30-32,34,37-41H,4-26,29,33,35-36H2,1-3H3
• InChIKey: KABCHYFNHZUUPL-UHFFFAOYSA-N
• XLogP: 15.94
• TPSA: 25.31 Ų
• Rotatable Bonds: 30
• Heavy Atoms: 50
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	679.13
LogP ≤ 5	15.94
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': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [3-butyl-2-(3-butylphenyl)-5-(2-tetracos-3-enylphenyl)pyrrol-1-ium-1-ylidene]azanide?

The IUPAC name of [3-butyl-2-(3-butylphenyl)-5-(2-tetracos-3-enylphenyl)pyrrol-1-ium-1-ylidene]azanide (CID 87817468) is [3-butyl-2-(3-butylphenyl)-5-(2-tetracos-3-enylphenyl)pyrrol-1-ium-1-ylidene]azanide.

What is the SMILES notation for [3-butyl-2-(3-butylphenyl)-5-(2-tetracos-3-enylphenyl)pyrrol-1-ium-1-ylidene]azanide?

The canonical SMILES for [3-butyl-2-(3-butylphenyl)-5-(2-tetracos-3-enylphenyl)pyrrol-1-ium-1-ylidene]azanide is CCCCCCCCCCCCCCCCCCCCC=CCCc1ccccc1C1=CC(CCCC)=C(c2cccc(CCCC)c2)[N+]1=[N-].

What is the InChIKey of [3-butyl-2-(3-butylphenyl)-5-(2-tetracos-3-enylphenyl)pyrrol-1-ium-1-ylidene]azanide?

The InChIKey is KABCHYFNHZUUPL-UHFFFAOYSA-N. The full InChI is InChI=1S/C48H74N2/c1-4-7-10-11-12-13-14-15-16-17-18-19-20-21-22-23-24-25-26-27-28-29-36-43-37-30-31-39-46(43)47-41-45(35-9-6-3)48(50(47)49)44-38-32-34-42(40-44)33-8-5-2/h27-28,30-32,34,37-41H,4-26,29,33,35-36H2,1-3H3.

What are the key properties of [3-butyl-2-(3-butylphenyl)-5-(2-tetracos-3-enylphenyl)pyrrol-1-ium-1-ylidene]azanide?

[3-butyl-2-(3-butylphenyl)-5-(2-tetracos-3-enylphenyl)pyrrol-1-ium-1-ylidene]azanide has a molecular weight of 679.13 g/mol, XLogP of 15.94, 30 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.

Where does this data come from?

All data for [3-butyl-2-(3-butylphenyl)-5-(2-tetracos-3-enylphenyl)pyrrol-1-ium-1-ylidene]azanide is sourced from PubChem (CID 87817468), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).