4-[[4-phenyl-2,6-di(propan-2-yl)pyridin-1-ium-1-yl]methyl]benzenesulfonamide perchlorate

C24H29ClN2O6S — CID 10577600

IUPAC4-[[4-phenyl-2,6-di(propan-2-yl)pyridin-1-ium-1-yl]methyl]benzenesulfonamide perchlorate
SMILESCC(C)c1cc(-c2ccccc2)cc(C(C)C)[n+]1Cc1ccc(S(N)(=O)=O)cc1.[O-][Cl+3]([O-])([O-])[O-]
InChIInChI=1S/C24H29N2O2S.ClHO4/c1-17(2)23-14-21(20-8-6-5-7-9-20)15-24(18(3)4)26(23)16-19-10-12-22(13-11-19)29(25,27)28;2-1(3,4)5/h5-15,17-18H,16H2,1-4H3,(H2,25,27,28);(H,2,3,4,5)/q+1;/p-1
InChIKeyHEMYOQBEIRZBJR-UHFFFAOYSA-M
MW509.02 g/mol
LogP-0.17
Rot. Bonds6

About 4-[[4-phenyl-2,6-di(propan-2-yl)pyridin-1-ium-1-yl]methyl]benzenesulfonamide perchlorate

4-[[4-phenyl-2,6-di(propan-2-yl)pyridin-1-ium-1-yl]methyl]benzenesulfonamide perchlorate (PubChem CID 10577600) has the molecular formula C24H29ClN2O6S and a molecular weight of 509.02 g/mol. Its IUPAC name is 4-[[4-phenyl-2,6-di(propan-2-yl)pyridin-1-ium-1-yl]methyl]benzenesulfonamide perchlorate.

Molecular Properties

Compound Name4-[[4-phenyl-2,6-di(propan-2-yl)pyridin-1-ium-1-yl]methyl]benzenesulfonamide perchlorate
PubChem CID10577600
Molecular FormulaC24H29ClN2O6S
Molecular Weight509.02 g/mol
Exact Mass508.14
IUPAC Name4-[[4-phenyl-2,6-di(propan-2-yl)pyridin-1-ium-1-yl]methyl]benzenesulfonamide perchlorate
SMILESCC(C)c1cc(-c2ccccc2)cc(C(C)C)[n+]1Cc1ccc(S(N)(=O)=O)cc1.[O-][Cl+3]([O-])([O-])[O-]
InChIInChI=1S/C24H29N2O2S.ClHO4/c1-17(2)23-14-21(20-8-6-5-7-9-20)15-24(18(3)4)26(23)16-19-10-12-22(13-11-19)29(25,27)28;2-1(3,4)5/h5-15,17-18H,16H2,1-4H3,(H2,25,27,28);(H,2,3,4,5)/q+1;/p-1
InChIKeyHEMYOQBEIRZBJR-UHFFFAOYSA-M
XLogP-0.17
TPSA156.28 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500509.02
LogP ≤ 5-0.17
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

1-N-(4-Sulfamoylphenyl-ethyl)-2,4,6-trimethylpyridinium
CID 5289159
Biphenyl-4-sulfonic acid (6-methyl-pyridin-2-yl)-amide
CID 4982676
4-[4-[2-[(2R)-2-methylpyrrolidin-1-yl]ethyl]phenyl]-N-(pyridin-4-ylmethyl)benzenesulfonamide
CID 24884859
4-(2,6-Dimethyl-4-phenylpyridin-1-ium-1-yl)benzenesulfonamide perchlorate
CID 10836786
2,6-Dimethyl-4-phenyl-1-(4-sulfamoyl-phenyl)-pyridinium; perchlorate
CID 10836787
4-tert-butyl-N-[(1,5-dimethyl-1H-pyrrol-2-yl)methyl]benzenesulfonamide
CID 672067
3-(4-Methanesulfonyl-phenyl)-2-phenyl-pyridine
CID 9926659
1-Cyclohexyl-2-(4-methanesulfonyl-phenyl)-5-methyl-1H-pyrrole
CID 10686987
4'',5''-Difluoro-2''-(6-methyl-pyridin-3-yl)-biphenyl-4-sulfonic acid amide
CID 10713528
4'',5''-Difluoro-2''-(5-methyl-pyridin-2-yl)-biphenyl-4-sulfonic acid amide
CID 10784741
2-(4-Methylphenyl)-6-(4-methylpiperidin-1-yl)sulfonylpyridine
CID 58210632
2-(3-Fluoro-4-methylphenyl)-6-(4-methylpiperidin-1-yl)sulfonylpyridine
CID 58210815

Frequently Asked Questions

What is the IUPAC name of 4-[[4-phenyl-2,6-di(propan-2-yl)pyridin-1-ium-1-yl]methyl]benzenesulfonamide perchlorate?
The IUPAC name of 4-[[4-phenyl-2,6-di(propan-2-yl)pyridin-1-ium-1-yl]methyl]benzenesulfonamide perchlorate (CID 10577600) is 4-[[4-phenyl-2,6-di(propan-2-yl)pyridin-1-ium-1-yl]methyl]benzenesulfonamide perchlorate.
What is the SMILES notation for 4-[[4-phenyl-2,6-di(propan-2-yl)pyridin-1-ium-1-yl]methyl]benzenesulfonamide perchlorate?
The canonical SMILES for 4-[[4-phenyl-2,6-di(propan-2-yl)pyridin-1-ium-1-yl]methyl]benzenesulfonamide perchlorate is CC(C)c1cc(-c2ccccc2)cc(C(C)C)[n+]1Cc1ccc(S(N)(=O)=O)cc1.[O-][Cl+3]([O-])([O-])[O-].
What is the InChIKey of 4-[[4-phenyl-2,6-di(propan-2-yl)pyridin-1-ium-1-yl]methyl]benzenesulfonamide perchlorate?
The InChIKey is HEMYOQBEIRZBJR-UHFFFAOYSA-M. The full InChI is InChI=1S/C24H29N2O2S.ClHO4/c1-17(2)23-14-21(20-8-6-5-7-9-20)15-24(18(3)4)26(23)16-19-10-12-22(13-11-19)29(25,27)28;2-1(3,4)5/h5-15,17-18H,16H2,1-4H3,(H2,25,27,28);(H,2,3,4,5)/q+1;/p-1.
What are the key properties of 4-[[4-phenyl-2,6-di(propan-2-yl)pyridin-1-ium-1-yl]methyl]benzenesulfonamide perchlorate?
4-[[4-phenyl-2,6-di(propan-2-yl)pyridin-1-ium-1-yl]methyl]benzenesulfonamide perchlorate has a molecular weight of 509.02 g/mol, XLogP of -0.17, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[4-phenyl-2,6-di(propan-2-yl)pyridin-1-ium-1-yl]methyl]benzenesulfonamide perchlorate is sourced from PubChem (CID 10577600), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).