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

C27H23Br2F2N3O2 — CID 56676567

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

6-bromo-2-[5-[3-[(2,4-difluorophenyl)methyl]imidazol-3-ium-1-yl]pentyl]benzo[de]isoquinoline-1,3-dione bromide (PubChem CID 56676567) has the molecular formula C27H23Br2F2N3O2 and a molecular weight of 619.30 g/mol. Its IUPAC name is 6-bromo-2-[5-[3-[(2,4-difluorophenyl)methyl]imidazol-3-ium-1-yl]pentyl]benzo[de]isoquinoline-1,3-dione bromide.

Molecular Properties

• Compound Name: 6-bromo-2-[5-[3-[(2,4-difluorophenyl)methyl]imidazol-3-ium-1-yl]pentyl]benzo[de]isoquinoline-1,3-dione bromide
• PubChem CID: 56676567
• Molecular Formula: C27H23Br2F2N3O2
• Molecular Weight: 619.30 g/mol
• Exact Mass: 617.01
• IUPAC Name: 6-bromo-2-[5-[3-[(2,4-difluorophenyl)methyl]imidazol-3-ium-1-yl]pentyl]benzo[de]isoquinoline-1,3-dione bromide
• SMILES: O=C1c2cccc3c(Br)ccc(c23)C(=O)N1CCCCCn1cc[n+](Cc2ccc(F)cc2F)c1.[Br-]
• InChI: InChI=1S/C27H23BrF2N3O2.BrH/c28-23-10-9-22-25-20(23)5-4-6-21(25)26(34)33(27(22)35)12-3-1-2-11-31-13-14-32(17-31)16-18-7-8-19(29)15-24(18)30;/h4-10,13-15,17H,1-3,11-12,16H2;1H/q+1;/p-1
• InChIKey: YYPCSTFBRXZYCH-UHFFFAOYSA-M
• XLogP: 2.49
• TPSA: 46.19 Ų
• H-Bond Acceptors: 3
• Rotatable Bonds: 8
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	619.30
LogP ≤ 5	2.49
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	3

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-[3-[(2,4-difluorophenyl)methyl]imidazol-3-ium-1-yl]pentyl]benzo[de]isoquinoline-1,3-dione bromide?

The IUPAC name of 6-bromo-2-[5-[3-[(2,4-difluorophenyl)methyl]imidazol-3-ium-1-yl]pentyl]benzo[de]isoquinoline-1,3-dione bromide (CID 56676567) is 6-bromo-2-[5-[3-[(2,4-difluorophenyl)methyl]imidazol-3-ium-1-yl]pentyl]benzo[de]isoquinoline-1,3-dione bromide.

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

The canonical SMILES for 6-bromo-2-[5-[3-[(2,4-difluorophenyl)methyl]imidazol-3-ium-1-yl]pentyl]benzo[de]isoquinoline-1,3-dione bromide is O=C1c2cccc3c(Br)ccc(c23)C(=O)N1CCCCCn1cc[n+](Cc2ccc(F)cc2F)c1.[Br-].

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

The InChIKey is YYPCSTFBRXZYCH-UHFFFAOYSA-M. The full InChI is InChI=1S/C27H23BrF2N3O2.BrH/c28-23-10-9-22-25-20(23)5-4-6-21(25)26(34)33(27(22)35)12-3-1-2-11-31-13-14-32(17-31)16-18-7-8-19(29)15-24(18)30;/h4-10,13-15,17H,1-3,11-12,16H2;1H/q+1;/p-1.

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

6-bromo-2-[5-[3-[(2,4-difluorophenyl)methyl]imidazol-3-ium-1-yl]pentyl]benzo[de]isoquinoline-1,3-dione bromide has a molecular weight of 619.30 g/mol, XLogP of 2.49, 8 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 6-bromo-2-[5-[3-[(2,4-difluorophenyl)methyl]imidazol-3-ium-1-yl]pentyl]benzo[de]isoquinoline-1,3-dione bromide is sourced from PubChem (CID 56676567), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).