6-bromo-2-[5-[4-[(2,4-difluorophenyl)methyl]-1,2,4-triazol-4-ium-1-yl]pentyl]benzo[de]isoquinoline-1,3-dione

C26H22BrF2N4O2+ — CID 56673283

About 6-bromo-2-[5-[4-[(2,4-difluorophenyl)methyl]-1,2,4-triazol-4-ium-1-yl]pentyl]benzo[de]isoquinoline-1,3-dione

6-bromo-2-[5-[4-[(2,4-difluorophenyl)methyl]-1,2,4-triazol-4-ium-1-yl]pentyl]benzo[de]isoquinoline-1,3-dione (PubChem CID 56673283) has the molecular formula C26H22BrF2N4O2+ and a molecular weight of 540.39 g/mol. Its IUPAC name is 6-bromo-2-[5-[4-[(2,4-difluorophenyl)methyl]-1,2,4-triazol-4-ium-1-yl]pentyl]benzo[de]isoquinoline-1,3-dione.

Molecular Properties

• Compound Name: 6-bromo-2-[5-[4-[(2,4-difluorophenyl)methyl]-1,2,4-triazol-4-ium-1-yl]pentyl]benzo[de]isoquinoline-1,3-dione
• PubChem CID: 56673283
• Molecular Formula: C26H22BrF2N4O2+
• Molecular Weight: 540.39 g/mol
• Exact Mass: 539.09
• IUPAC Name: 6-bromo-2-[5-[4-[(2,4-difluorophenyl)methyl]-1,2,4-triazol-4-ium-1-yl]pentyl]benzo[de]isoquinoline-1,3-dione
• SMILES: O=C1c2cccc3c(Br)ccc(c23)C(=O)N1CCCCCn1c[n+](Cc2ccc(F)cc2F)cn1
• InChI: InChI=1S/C26H22BrF2N4O2/c27-22-10-9-21-24-19(22)5-4-6-20(24)25(34)33(26(21)35)12-3-1-2-11-32-16-31(15-30-32)14-17-7-8-18(28)13-23(17)29/h4-10,13,15-16H,1-3,11-12,14H2/q+1
• InChIKey: KGTDKZYWAMHEHB-UHFFFAOYSA-N
• XLogP: 4.88
• TPSA: 59.08 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 8
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	540.39
LogP ≤ 5	4.88
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'phthalimide', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 6-bromo-2-[5-[4-[(2,4-difluorophenyl)methyl]-1,2,4-triazol-4-ium-1-yl]pentyl]benzo[de]isoquinoline-1,3-dione?

The IUPAC name of 6-bromo-2-[5-[4-[(2,4-difluorophenyl)methyl]-1,2,4-triazol-4-ium-1-yl]pentyl]benzo[de]isoquinoline-1,3-dione (CID 56673283) is 6-bromo-2-[5-[4-[(2,4-difluorophenyl)methyl]-1,2,4-triazol-4-ium-1-yl]pentyl]benzo[de]isoquinoline-1,3-dione.

What is the SMILES notation for 6-bromo-2-[5-[4-[(2,4-difluorophenyl)methyl]-1,2,4-triazol-4-ium-1-yl]pentyl]benzo[de]isoquinoline-1,3-dione?

The canonical SMILES for 6-bromo-2-[5-[4-[(2,4-difluorophenyl)methyl]-1,2,4-triazol-4-ium-1-yl]pentyl]benzo[de]isoquinoline-1,3-dione is O=C1c2cccc3c(Br)ccc(c23)C(=O)N1CCCCCn1c[n+](Cc2ccc(F)cc2F)cn1.

What is the InChIKey of 6-bromo-2-[5-[4-[(2,4-difluorophenyl)methyl]-1,2,4-triazol-4-ium-1-yl]pentyl]benzo[de]isoquinoline-1,3-dione?

The InChIKey is KGTDKZYWAMHEHB-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H22BrF2N4O2/c27-22-10-9-21-24-19(22)5-4-6-20(24)25(34)33(26(21)35)12-3-1-2-11-32-16-31(15-30-32)14-17-7-8-18(28)13-23(17)29/h4-10,13,15-16H,1-3,11-12,14H2/q+1.

What are the key properties of 6-bromo-2-[5-[4-[(2,4-difluorophenyl)methyl]-1,2,4-triazol-4-ium-1-yl]pentyl]benzo[de]isoquinoline-1,3-dione?

6-bromo-2-[5-[4-[(2,4-difluorophenyl)methyl]-1,2,4-triazol-4-ium-1-yl]pentyl]benzo[de]isoquinoline-1,3-dione has a molecular weight of 540.39 g/mol, XLogP of 4.88, 8 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 6-bromo-2-[5-[4-[(2,4-difluorophenyl)methyl]-1,2,4-triazol-4-ium-1-yl]pentyl]benzo[de]isoquinoline-1,3-dione is sourced from PubChem (CID 56673283), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).