8-(2,6-dichlorophenyl)-4-(2,4-difluorophenyl)-7-oxido-2-piperazin-1-yl-1,7-naphthyridin-7-ium

C24H18Cl2F2N4O — CID 24898752

About 8-(2,6-dichlorophenyl)-4-(2,4-difluorophenyl)-7-oxido-2-piperazin-1-yl-1,7-naphthyridin-7-ium

8-(2,6-dichlorophenyl)-4-(2,4-difluorophenyl)-7-oxido-2-piperazin-1-yl-1,7-naphthyridin-7-ium (PubChem CID 24898752) has the molecular formula C24H18Cl2F2N4O and a molecular weight of 487.34 g/mol. Its IUPAC name is 8-(2,6-dichlorophenyl)-4-(2,4-difluorophenyl)-7-oxido-2-piperazin-1-yl-1,7-naphthyridin-7-ium.

Molecular Properties

• Compound Name: 8-(2,6-dichlorophenyl)-4-(2,4-difluorophenyl)-7-oxido-2-piperazin-1-yl-1,7-naphthyridin-7-ium
• PubChem CID: 24898752
• Molecular Formula: C24H18Cl2F2N4O
• Molecular Weight: 487.34 g/mol
• Exact Mass: 486.08
• IUPAC Name: 8-(2,6-dichlorophenyl)-4-(2,4-difluorophenyl)-7-oxido-2-piperazin-1-yl-1,7-naphthyridin-7-ium
• SMILES: [O-][n+]1ccc2c(-c3ccc(F)cc3F)cc(N3CCNCC3)nc2c1-c1c(Cl)cccc1Cl
• InChI: InChI=1S/C24H18Cl2F2N4O/c25-18-2-1-3-19(26)22(18)24-23-16(6-9-32(24)33)17(15-5-4-14(27)12-20(15)28)13-21(30-23)31-10-7-29-8-11-31/h1-6,9,12-13,29H,7-8,10-11H2
• InChIKey: JRSJXTUTYZIQIF-UHFFFAOYSA-N
• XLogP: 5.20
• TPSA: 55.10 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 3
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	487.34
LogP ≤ 5	5.20
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 8-(2,6-dichlorophenyl)-4-(2,4-difluorophenyl)-7-oxido-2-piperazin-1-yl-1,7-naphthyridin-7-ium?

The IUPAC name of 8-(2,6-dichlorophenyl)-4-(2,4-difluorophenyl)-7-oxido-2-piperazin-1-yl-1,7-naphthyridin-7-ium (CID 24898752) is 8-(2,6-dichlorophenyl)-4-(2,4-difluorophenyl)-7-oxido-2-piperazin-1-yl-1,7-naphthyridin-7-ium.

What is the SMILES notation for 8-(2,6-dichlorophenyl)-4-(2,4-difluorophenyl)-7-oxido-2-piperazin-1-yl-1,7-naphthyridin-7-ium?

The canonical SMILES for 8-(2,6-dichlorophenyl)-4-(2,4-difluorophenyl)-7-oxido-2-piperazin-1-yl-1,7-naphthyridin-7-ium is [O-][n+]1ccc2c(-c3ccc(F)cc3F)cc(N3CCNCC3)nc2c1-c1c(Cl)cccc1Cl.

What is the InChIKey of 8-(2,6-dichlorophenyl)-4-(2,4-difluorophenyl)-7-oxido-2-piperazin-1-yl-1,7-naphthyridin-7-ium?

The InChIKey is JRSJXTUTYZIQIF-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H18Cl2F2N4O/c25-18-2-1-3-19(26)22(18)24-23-16(6-9-32(24)33)17(15-5-4-14(27)12-20(15)28)13-21(30-23)31-10-7-29-8-11-31/h1-6,9,12-13,29H,7-8,10-11H2.

What are the key properties of 8-(2,6-dichlorophenyl)-4-(2,4-difluorophenyl)-7-oxido-2-piperazin-1-yl-1,7-naphthyridin-7-ium?

8-(2,6-dichlorophenyl)-4-(2,4-difluorophenyl)-7-oxido-2-piperazin-1-yl-1,7-naphthyridin-7-ium has a molecular weight of 487.34 g/mol, XLogP of 5.20, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 8-(2,6-dichlorophenyl)-4-(2,4-difluorophenyl)-7-oxido-2-piperazin-1-yl-1,7-naphthyridin-7-ium is sourced from PubChem (CID 24898752), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).