[3-ethyl-2,5-bis(2-heptacos-3-enylphenyl)-4-octylpyrrol-1-ium-1-ylidene]azanide

C80H136N2 — CID 87822738

About [3-ethyl-2,5-bis(2-heptacos-3-enylphenyl)-4-octylpyrrol-1-ium-1-ylidene]azanide

[3-ethyl-2,5-bis(2-heptacos-3-enylphenyl)-4-octylpyrrol-1-ium-1-ylidene]azanide (PubChem CID 87822738) has the molecular formula C80H136N2 and a molecular weight of 1125.98 g/mol. Its IUPAC name is [3-ethyl-2,5-bis(2-heptacos-3-enylphenyl)-4-octylpyrrol-1-ium-1-ylidene]azanide.

Molecular Properties

• Compound Name: [3-ethyl-2,5-bis(2-heptacos-3-enylphenyl)-4-octylpyrrol-1-ium-1-ylidene]azanide
• PubChem CID: 87822738
• Molecular Formula: C80H136N2
• Molecular Weight: 1125.98 g/mol
• Exact Mass: 1125.07
• IUPAC Name: [3-ethyl-2,5-bis(2-heptacos-3-enylphenyl)-4-octylpyrrol-1-ium-1-ylidene]azanide
• SMILES: CCCCCCCCCCCCCCCCCCCCCCCC=CCCc1ccccc1C1=C(CC)C(CCCCCCCC)=C(c2ccccc2CCC=CCCCCCCCCCCCCCCCCCCCCCCC)[N+]1=[N-]
• InChI: InChI=1S/C80H136N2/c1-5-9-12-15-18-20-22-24-26-28-30-32-34-36-38-40-42-44-46-48-50-52-54-56-59-66-73-68-62-64-70-76(73)79-75(8-4)78(72-61-58-17-14-11-7-3)80(82(79)81)77-71-65-63-69-74(77)67-60-57-55-53-51-49-47-45-43-41-39-37-35-33-31-29-27-25-23-21-19-16-13-10-6-2/h54-57,62-65,68-71H,5-53,58-61,66-67,72H2,1-4H3
• InChIKey: OYBUBQWFJGTJQZ-UHFFFAOYSA-N
• XLogP: 28.20
• TPSA: 25.31 Ų
• Rotatable Bonds: 60
• Heavy Atoms: 82
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1125.98
LogP ≤ 5	28.20
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-ethyl-2,5-bis(2-heptacos-3-enylphenyl)-4-octylpyrrol-1-ium-1-ylidene]azanide?

The IUPAC name of [3-ethyl-2,5-bis(2-heptacos-3-enylphenyl)-4-octylpyrrol-1-ium-1-ylidene]azanide (CID 87822738) is [3-ethyl-2,5-bis(2-heptacos-3-enylphenyl)-4-octylpyrrol-1-ium-1-ylidene]azanide.

What is the SMILES notation for [3-ethyl-2,5-bis(2-heptacos-3-enylphenyl)-4-octylpyrrol-1-ium-1-ylidene]azanide?

The canonical SMILES for [3-ethyl-2,5-bis(2-heptacos-3-enylphenyl)-4-octylpyrrol-1-ium-1-ylidene]azanide is CCCCCCCCCCCCCCCCCCCCCCCC=CCCc1ccccc1C1=C(CC)C(CCCCCCCC)=C(c2ccccc2CCC=CCCCCCCCCCCCCCCCCCCCCCCC)[N+]1=[N-].

What is the InChIKey of [3-ethyl-2,5-bis(2-heptacos-3-enylphenyl)-4-octylpyrrol-1-ium-1-ylidene]azanide?

The InChIKey is OYBUBQWFJGTJQZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C80H136N2/c1-5-9-12-15-18-20-22-24-26-28-30-32-34-36-38-40-42-44-46-48-50-52-54-56-59-66-73-68-62-64-70-76(73)79-75(8-4)78(72-61-58-17-14-11-7-3)80(82(79)81)77-71-65-63-69-74(77)67-60-57-55-53-51-49-47-45-43-41-39-37-35-33-31-29-27-25-23-21-19-16-13-10-6-2/h54-57,62-65,68-71H,5-53,58-61,66-67,72H2,1-4H3.

What are the key properties of [3-ethyl-2,5-bis(2-heptacos-3-enylphenyl)-4-octylpyrrol-1-ium-1-ylidene]azanide?

[3-ethyl-2,5-bis(2-heptacos-3-enylphenyl)-4-octylpyrrol-1-ium-1-ylidene]azanide has a molecular weight of 1125.98 g/mol, XLogP of 28.20, 60 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.

Where does this data come from?

All data for [3-ethyl-2,5-bis(2-heptacos-3-enylphenyl)-4-octylpyrrol-1-ium-1-ylidene]azanide is sourced from PubChem (CID 87822738), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).