6-(2-methylsulfonylpropan-2-yl)-8-[3-(1-oxidoquinolin-1-ium-3-yl)phenyl]quinoline

C28H24N2O3S — CID 11754393

About 6-(2-methylsulfonylpropan-2-yl)-8-[3-(1-oxidoquinolin-1-ium-3-yl)phenyl]quinoline

6-(2-methylsulfonylpropan-2-yl)-8-[3-(1-oxidoquinolin-1-ium-3-yl)phenyl]quinoline (PubChem CID 11754393) has the molecular formula C28H24N2O3S and a molecular weight of 468.58 g/mol. Its IUPAC name is 6-(2-methylsulfonylpropan-2-yl)-8-[3-(1-oxidoquinolin-1-ium-3-yl)phenyl]quinoline.

Molecular Properties

• Compound Name: 6-(2-methylsulfonylpropan-2-yl)-8-[3-(1-oxidoquinolin-1-ium-3-yl)phenyl]quinoline
• PubChem CID: 11754393
• Molecular Formula: C28H24N2O3S
• Molecular Weight: 468.58 g/mol
• Exact Mass: 468.15
• IUPAC Name: 6-(2-methylsulfonylpropan-2-yl)-8-[3-(1-oxidoquinolin-1-ium-3-yl)phenyl]quinoline
• SMILES: CC(C)(c1cc(-c2cccc(-c3cc4ccccc4[n+]([O-])c3)c2)c2ncccc2c1)S(C)(=O)=O
• InChI: InChI=1S/C28H24N2O3S/c1-28(2,34(3,32)33)24-16-22-11-7-13-29-27(22)25(17-24)20-10-6-9-19(14-20)23-15-21-8-4-5-12-26(21)30(31)18-23/h4-18H,1-3H3
• InChIKey: YXKCKNRXMGQDOW-UHFFFAOYSA-N
• XLogP: 5.64
• TPSA: 73.97 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 4
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	468.58
LogP ≤ 5	5.64
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'het_pyridiniums_A(39)', 'substructure': 'N/A'}, {'alert_name': 'N_oxide', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 6-(2-methylsulfonylpropan-2-yl)-8-[3-(1-oxidoquinolin-1-ium-3-yl)phenyl]quinoline?

The IUPAC name of 6-(2-methylsulfonylpropan-2-yl)-8-[3-(1-oxidoquinolin-1-ium-3-yl)phenyl]quinoline (CID 11754393) is 6-(2-methylsulfonylpropan-2-yl)-8-[3-(1-oxidoquinolin-1-ium-3-yl)phenyl]quinoline.

What is the SMILES notation for 6-(2-methylsulfonylpropan-2-yl)-8-[3-(1-oxidoquinolin-1-ium-3-yl)phenyl]quinoline?

The canonical SMILES for 6-(2-methylsulfonylpropan-2-yl)-8-[3-(1-oxidoquinolin-1-ium-3-yl)phenyl]quinoline is CC(C)(c1cc(-c2cccc(-c3cc4ccccc4[n+]([O-])c3)c2)c2ncccc2c1)S(C)(=O)=O.

What is the InChIKey of 6-(2-methylsulfonylpropan-2-yl)-8-[3-(1-oxidoquinolin-1-ium-3-yl)phenyl]quinoline?

The InChIKey is YXKCKNRXMGQDOW-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H24N2O3S/c1-28(2,34(3,32)33)24-16-22-11-7-13-29-27(22)25(17-24)20-10-6-9-19(14-20)23-15-21-8-4-5-12-26(21)30(31)18-23/h4-18H,1-3H3.

What are the key properties of 6-(2-methylsulfonylpropan-2-yl)-8-[3-(1-oxidoquinolin-1-ium-3-yl)phenyl]quinoline?

6-(2-methylsulfonylpropan-2-yl)-8-[3-(1-oxidoquinolin-1-ium-3-yl)phenyl]quinoline has a molecular weight of 468.58 g/mol, XLogP of 5.64, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 6-(2-methylsulfonylpropan-2-yl)-8-[3-(1-oxidoquinolin-1-ium-3-yl)phenyl]quinoline is sourced from PubChem (CID 11754393), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).