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

C24H22N2O3S — CID 10364714

IUPAC6-(2-methylsulfonylpropan-2-yl)-8-[3-(1-oxidopyridin-1-ium-3-yl)phenyl]quinoline
SMILESCC(C)(c1cc(-c2cccc(-c3ccc[n+]([O-])c3)c2)c2ncccc2c1)S(C)(=O)=O
InChIInChI=1S/C24H22N2O3S/c1-24(2,30(3,28)29)21-14-19-9-5-11-25-23(19)22(15-21)18-8-4-7-17(13-18)20-10-6-12-26(27)16-20/h4-16H,1-3H3
InChIKeyTVDKLCZIHMRFLG-UHFFFAOYSA-N
MW418.52 g/mol
LogP4.48
Rot. Bonds4

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

6-(2-methylsulfonylpropan-2-yl)-8-[3-(1-oxidopyridin-1-ium-3-yl)phenyl]quinoline (PubChem CID 10364714) has the molecular formula C24H22N2O3S and a molecular weight of 418.52 g/mol. Its IUPAC name is 6-(2-methylsulfonylpropan-2-yl)-8-[3-(1-oxidopyridin-1-ium-3-yl)phenyl]quinoline.

Molecular Properties

Compound Name6-(2-methylsulfonylpropan-2-yl)-8-[3-(1-oxidopyridin-1-ium-3-yl)phenyl]quinoline
PubChem CID10364714
Molecular FormulaC24H22N2O3S
Molecular Weight418.52 g/mol
Exact Mass418.14
IUPAC Name6-(2-methylsulfonylpropan-2-yl)-8-[3-(1-oxidopyridin-1-ium-3-yl)phenyl]quinoline
SMILESCC(C)(c1cc(-c2cccc(-c3ccc[n+]([O-])c3)c2)c2ncccc2c1)S(C)(=O)=O
InChIInChI=1S/C24H22N2O3S/c1-24(2,30(3,28)29)21-14-19-9-5-11-25-23(19)22(15-21)18-8-4-7-17(13-18)20-10-6-12-26(27)16-20/h4-16H,1-3H3
InChIKeyTVDKLCZIHMRFLG-UHFFFAOYSA-N
XLogP4.48
TPSA73.97 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500418.52
LogP ≤ 54.48
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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Related Compounds

6-(4-Pyridylmethyl)-8-(3-nitrophenyl)quinoline
CID 9819356
6,6'-Biquinoline
CID 620711
8-(3-(2-Fluoro-2-(methylsulfonyl)-2-(4-(methylsulfonyl)phenyl)ethyl)phenyl)-6-(2-(methylsulfonyl)propan-2-yl)quinoline
CID 10145470
8-(3-(2-(Cyclopropylsulfonyl)-2-fluoro-2-(4-(methylsulfonyl)phenyl)ethyl)phenyl)-6-(2-(methylsulfonyl)propan-2-yl)quinoline
CID 10211390
8-(3-(2-(Methylsulfonyl)-2-(4-(methylsulfonyl)phenyl)ethyl)phenyl)-6-(2-(methylsulfonyl)propan-2-yl)quinoline
CID 10232061
8-(3''-Methanesulfonyl-biphenyl-3-yl)-6-(1-methanesulfonyl-1-methyl-ethyl)-quinoline
CID 10254542
(E)-6-isopropyl-8-(3-(2-(5-methylpyridin-2-yl)-2-(4-(methylsulfonyl)phenyl)vinyl)phenyl)quinoline
CID 10301548
8-(4''-Methanesulfonyl-biphenyl-3-yl)-6-(1-methanesulfonyl-1-methyl-ethyl)-quinoline
CID 10390387
3-Ethyl-4-(3''-(methylsulfonyl)biphenyl-3-yl)-8-(trifluoromethyl)quinoline
CID 46887799
4-(3''-(Methylsulfonyl)biphenyl-3-yl)-3-propyl-8-(trifluoromethyl)quinoline
CID 46887800
3-Isopropyl-4-(3''-(methylsulfonyl)biphenyl-3-yl)-8-(trifluoromethyl)quinoline
CID 46887851
8-(1-Methylpiperidin-4-yl)-3-(pyridin-2-ylsulfonyl)quinoline
CID 72549033

Frequently Asked Questions

What is the IUPAC name of 6-(2-methylsulfonylpropan-2-yl)-8-[3-(1-oxidopyridin-1-ium-3-yl)phenyl]quinoline?
The IUPAC name of 6-(2-methylsulfonylpropan-2-yl)-8-[3-(1-oxidopyridin-1-ium-3-yl)phenyl]quinoline (CID 10364714) is 6-(2-methylsulfonylpropan-2-yl)-8-[3-(1-oxidopyridin-1-ium-3-yl)phenyl]quinoline.
What is the SMILES notation for 6-(2-methylsulfonylpropan-2-yl)-8-[3-(1-oxidopyridin-1-ium-3-yl)phenyl]quinoline?
The canonical SMILES for 6-(2-methylsulfonylpropan-2-yl)-8-[3-(1-oxidopyridin-1-ium-3-yl)phenyl]quinoline is CC(C)(c1cc(-c2cccc(-c3ccc[n+]([O-])c3)c2)c2ncccc2c1)S(C)(=O)=O.
What is the InChIKey of 6-(2-methylsulfonylpropan-2-yl)-8-[3-(1-oxidopyridin-1-ium-3-yl)phenyl]quinoline?
The InChIKey is TVDKLCZIHMRFLG-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H22N2O3S/c1-24(2,30(3,28)29)21-14-19-9-5-11-25-23(19)22(15-21)18-8-4-7-17(13-18)20-10-6-12-26(27)16-20/h4-16H,1-3H3.
What are the key properties of 6-(2-methylsulfonylpropan-2-yl)-8-[3-(1-oxidopyridin-1-ium-3-yl)phenyl]quinoline?
6-(2-methylsulfonylpropan-2-yl)-8-[3-(1-oxidopyridin-1-ium-3-yl)phenyl]quinoline has a molecular weight of 418.52 g/mol, XLogP of 4.48, 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-oxidopyridin-1-ium-3-yl)phenyl]quinoline is sourced from PubChem (CID 10364714), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).