[3-butyl-2,5-bis(2-pentadec-3-enylphenyl)pyrrol-1-ium-1-ylidene]azanide

C50H76N2 — CID 87821652

About [3-butyl-2,5-bis(2-pentadec-3-enylphenyl)pyrrol-1-ium-1-ylidene]azanide

[3-butyl-2,5-bis(2-pentadec-3-enylphenyl)pyrrol-1-ium-1-ylidene]azanide (PubChem CID 87821652) has the molecular formula C50H76N2 and a molecular weight of 705.17 g/mol. Its IUPAC name is [3-butyl-2,5-bis(2-pentadec-3-enylphenyl)pyrrol-1-ium-1-ylidene]azanide.

Molecular Properties

• Compound Name: [3-butyl-2,5-bis(2-pentadec-3-enylphenyl)pyrrol-1-ium-1-ylidene]azanide
• PubChem CID: 87821652
• Molecular Formula: C50H76N2
• Molecular Weight: 705.17 g/mol
• Exact Mass: 704.60
• IUPAC Name: [3-butyl-2,5-bis(2-pentadec-3-enylphenyl)pyrrol-1-ium-1-ylidene]azanide
• SMILES: CCCCCCCCCCCC=CCCc1ccccc1C1=CC(CCCC)=C(c2ccccc2CCC=CCCCCCCCCCCC)[N+]1=[N-]
• InChI: InChI=1S/C50H76N2/c1-4-7-10-12-14-16-18-20-22-24-26-28-30-37-44-39-32-34-41-47(44)49-43-46(36-9-6-3)50(52(49)51)48-42-35-33-40-45(48)38-31-29-27-25-23-21-19-17-15-13-11-8-5-2/h26-29,32-35,39-43H,4-25,30-31,36-38H2,1-3H3
• InChIKey: NNNHBTCJNYTLIZ-UHFFFAOYSA-N
• XLogP: 16.50
• TPSA: 25.31 Ų
• Rotatable Bonds: 31
• Heavy Atoms: 52
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	705.17
LogP ≤ 5	16.50
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-2,5-bis(2-pentadec-3-enylphenyl)pyrrol-1-ium-1-ylidene]azanide?

The IUPAC name of [3-butyl-2,5-bis(2-pentadec-3-enylphenyl)pyrrol-1-ium-1-ylidene]azanide (CID 87821652) is [3-butyl-2,5-bis(2-pentadec-3-enylphenyl)pyrrol-1-ium-1-ylidene]azanide.

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

The canonical SMILES for [3-butyl-2,5-bis(2-pentadec-3-enylphenyl)pyrrol-1-ium-1-ylidene]azanide is CCCCCCCCCCCC=CCCc1ccccc1C1=CC(CCCC)=C(c2ccccc2CCC=CCCCCCCCCCCC)[N+]1=[N-].

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

The InChIKey is NNNHBTCJNYTLIZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C50H76N2/c1-4-7-10-12-14-16-18-20-22-24-26-28-30-37-44-39-32-34-41-47(44)49-43-46(36-9-6-3)50(52(49)51)48-42-35-33-40-45(48)38-31-29-27-25-23-21-19-17-15-13-11-8-5-2/h26-29,32-35,39-43H,4-25,30-31,36-38H2,1-3H3.

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

[3-butyl-2,5-bis(2-pentadec-3-enylphenyl)pyrrol-1-ium-1-ylidene]azanide has a molecular weight of 705.17 g/mol, XLogP of 16.50, 31 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.

Where does this data come from?

All data for [3-butyl-2,5-bis(2-pentadec-3-enylphenyl)pyrrol-1-ium-1-ylidene]azanide is sourced from PubChem (CID 87821652), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).