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

C25H24N2O3S — CID 10388098

IUPAC8-[3-(6-methyl-1-oxidopyridin-1-ium-3-yl)phenyl]-6-(2-methylsulfonylpropan-2-yl)quinoline
SMILESCc1ccc(-c2cccc(-c3cc(C(C)(C)S(C)(=O)=O)cc4cccnc34)c2)c[n+]1[O-]
InChIInChI=1S/C25H24N2O3S/c1-17-10-11-21(16-27(17)28)18-7-5-8-19(13-18)23-15-22(25(2,3)31(4,29)30)14-20-9-6-12-26-24(20)23/h5-16H,1-4H3
InChIKeyVPEWVGXHPXIZAO-UHFFFAOYSA-N
MW432.55 g/mol
LogP4.79
Rot. Bonds4

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

8-[3-(6-methyl-1-oxidopyridin-1-ium-3-yl)phenyl]-6-(2-methylsulfonylpropan-2-yl)quinoline (PubChem CID 10388098) has the molecular formula C25H24N2O3S and a molecular weight of 432.55 g/mol. Its IUPAC name is 8-[3-(6-methyl-1-oxidopyridin-1-ium-3-yl)phenyl]-6-(2-methylsulfonylpropan-2-yl)quinoline.

Molecular Properties

Compound Name8-[3-(6-methyl-1-oxidopyridin-1-ium-3-yl)phenyl]-6-(2-methylsulfonylpropan-2-yl)quinoline
PubChem CID10388098
Molecular FormulaC25H24N2O3S
Molecular Weight432.55 g/mol
Exact Mass432.15
IUPAC Name8-[3-(6-methyl-1-oxidopyridin-1-ium-3-yl)phenyl]-6-(2-methylsulfonylpropan-2-yl)quinoline
SMILESCc1ccc(-c2cccc(-c3cc(C(C)(C)S(C)(=O)=O)cc4cccnc34)c2)c[n+]1[O-]
InChIInChI=1S/C25H24N2O3S/c1-17-10-11-21(16-27(17)28)18-7-5-8-19(13-18)23-15-22(25(2,3)31(4,29)30)14-20-9-6-12-26-24(20)23/h5-16H,1-4H3
InChIKeyVPEWVGXHPXIZAO-UHFFFAOYSA-N
XLogP4.79
TPSA73.97 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500432.55
LogP ≤ 54.79
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 8-[3-(6-methyl-1-oxidopyridin-1-ium-3-yl)phenyl]-6-(2-methylsulfonylpropan-2-yl)quinoline?
The IUPAC name of 8-[3-(6-methyl-1-oxidopyridin-1-ium-3-yl)phenyl]-6-(2-methylsulfonylpropan-2-yl)quinoline (CID 10388098) is 8-[3-(6-methyl-1-oxidopyridin-1-ium-3-yl)phenyl]-6-(2-methylsulfonylpropan-2-yl)quinoline.
What is the SMILES notation for 8-[3-(6-methyl-1-oxidopyridin-1-ium-3-yl)phenyl]-6-(2-methylsulfonylpropan-2-yl)quinoline?
The canonical SMILES for 8-[3-(6-methyl-1-oxidopyridin-1-ium-3-yl)phenyl]-6-(2-methylsulfonylpropan-2-yl)quinoline is Cc1ccc(-c2cccc(-c3cc(C(C)(C)S(C)(=O)=O)cc4cccnc34)c2)c[n+]1[O-].
What is the InChIKey of 8-[3-(6-methyl-1-oxidopyridin-1-ium-3-yl)phenyl]-6-(2-methylsulfonylpropan-2-yl)quinoline?
The InChIKey is VPEWVGXHPXIZAO-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H24N2O3S/c1-17-10-11-21(16-27(17)28)18-7-5-8-19(13-18)23-15-22(25(2,3)31(4,29)30)14-20-9-6-12-26-24(20)23/h5-16H,1-4H3.
What are the key properties of 8-[3-(6-methyl-1-oxidopyridin-1-ium-3-yl)phenyl]-6-(2-methylsulfonylpropan-2-yl)quinoline?
8-[3-(6-methyl-1-oxidopyridin-1-ium-3-yl)phenyl]-6-(2-methylsulfonylpropan-2-yl)quinoline has a molecular weight of 432.55 g/mol, XLogP of 4.79, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 8-[3-(6-methyl-1-oxidopyridin-1-ium-3-yl)phenyl]-6-(2-methylsulfonylpropan-2-yl)quinoline is sourced from PubChem (CID 10388098), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).