[3,4-dihexyl-2,5-bis(2-tridec-3-ynylphenyl)pyrrol-1-ium-1-ylidene]azanide

C54H80N2 — CID 87821341

About [3,4-dihexyl-2,5-bis(2-tridec-3-ynylphenyl)pyrrol-1-ium-1-ylidene]azanide

[3,4-dihexyl-2,5-bis(2-tridec-3-ynylphenyl)pyrrol-1-ium-1-ylidene]azanide (PubChem CID 87821341) has the molecular formula C54H80N2 and a molecular weight of 757.25 g/mol. Its IUPAC name is [3,4-dihexyl-2,5-bis(2-tridec-3-ynylphenyl)pyrrol-1-ium-1-ylidene]azanide.

Molecular Properties

• Compound Name: [3,4-dihexyl-2,5-bis(2-tridec-3-ynylphenyl)pyrrol-1-ium-1-ylidene]azanide
• PubChem CID: 87821341
• Molecular Formula: C54H80N2
• Molecular Weight: 757.25 g/mol
• Exact Mass: 756.63
• IUPAC Name: [3,4-dihexyl-2,5-bis(2-tridec-3-ynylphenyl)pyrrol-1-ium-1-ylidene]azanide
• SMILES: CCCCCCCCCC#CCCc1ccccc1C1=C(CCCCCC)C(CCCCCC)=C(c2ccccc2CCC#CCCCCCCCCC)[N+]1=[N-]
• InChI: InChI=1S/C54H80N2/c1-5-9-13-17-19-21-23-25-27-29-31-39-47-41-35-37-43-49(47)53-51(45-33-15-11-7-3)52(46-34-16-12-8-4)54(56(53)55)50-44-38-36-42-48(50)40-32-30-28-26-24-22-20-18-14-10-6-2/h35-38,41-44H,5-26,31-34,39-40,45-46H2,1-4H3
• InChIKey: OFBSBFRAZBTKHS-UHFFFAOYSA-N
• XLogP: 16.95
• TPSA: 25.31 Ų
• Rotatable Bonds: 30
• Heavy Atoms: 56
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	757.25
LogP ≤ 5	16.95
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'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [3,4-dihexyl-2,5-bis(2-tridec-3-ynylphenyl)pyrrol-1-ium-1-ylidene]azanide?

The IUPAC name of [3,4-dihexyl-2,5-bis(2-tridec-3-ynylphenyl)pyrrol-1-ium-1-ylidene]azanide (CID 87821341) is [3,4-dihexyl-2,5-bis(2-tridec-3-ynylphenyl)pyrrol-1-ium-1-ylidene]azanide.

What is the SMILES notation for [3,4-dihexyl-2,5-bis(2-tridec-3-ynylphenyl)pyrrol-1-ium-1-ylidene]azanide?

The canonical SMILES for [3,4-dihexyl-2,5-bis(2-tridec-3-ynylphenyl)pyrrol-1-ium-1-ylidene]azanide is CCCCCCCCCC#CCCc1ccccc1C1=C(CCCCCC)C(CCCCCC)=C(c2ccccc2CCC#CCCCCCCCCC)[N+]1=[N-].

What is the InChIKey of [3,4-dihexyl-2,5-bis(2-tridec-3-ynylphenyl)pyrrol-1-ium-1-ylidene]azanide?

The InChIKey is OFBSBFRAZBTKHS-UHFFFAOYSA-N. The full InChI is InChI=1S/C54H80N2/c1-5-9-13-17-19-21-23-25-27-29-31-39-47-41-35-37-43-49(47)53-51(45-33-15-11-7-3)52(46-34-16-12-8-4)54(56(53)55)50-44-38-36-42-48(50)40-32-30-28-26-24-22-20-18-14-10-6-2/h35-38,41-44H,5-26,31-34,39-40,45-46H2,1-4H3.

What are the key properties of [3,4-dihexyl-2,5-bis(2-tridec-3-ynylphenyl)pyrrol-1-ium-1-ylidene]azanide?

[3,4-dihexyl-2,5-bis(2-tridec-3-ynylphenyl)pyrrol-1-ium-1-ylidene]azanide has a molecular weight of 757.25 g/mol, XLogP of 16.95, 30 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.

Where does this data come from?

All data for [3,4-dihexyl-2,5-bis(2-tridec-3-ynylphenyl)pyrrol-1-ium-1-ylidene]azanide is sourced from PubChem (CID 87821341), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).