4-(2,4-diphenyl-6-propan-2-ylpyridin-1-ium-1-yl)benzenesulfonamide perchlorate

C26H25ClN2O6S — CID 10673746

IUPAC4-(2,4-diphenyl-6-propan-2-ylpyridin-1-ium-1-yl)benzenesulfonamide perchlorate
SMILESCC(C)c1cc(-c2ccccc2)cc(-c2ccccc2)[n+]1-c1ccc(S(N)(=O)=O)cc1.[O-][Cl+3]([O-])([O-])[O-]
InChIInChI=1S/C26H25N2O2S.ClHO4/c1-19(2)25-17-22(20-9-5-3-6-10-20)18-26(21-11-7-4-8-12-21)28(25)23-13-15-24(16-14-23)31(27,29)30;2-1(3,4)5/h3-19H,1-2H3,(H2,27,29,30);(H,2,3,4,5)/q+1;/p-1
InChIKeyCTWJUFPHDFLBEM-UHFFFAOYSA-M
MW529.01 g/mol
LogP0.31
Rot. Bonds5

About 4-(2,4-diphenyl-6-propan-2-ylpyridin-1-ium-1-yl)benzenesulfonamide perchlorate

4-(2,4-diphenyl-6-propan-2-ylpyridin-1-ium-1-yl)benzenesulfonamide perchlorate (PubChem CID 10673746) has the molecular formula C26H25ClN2O6S and a molecular weight of 529.01 g/mol. Its IUPAC name is 4-(2,4-diphenyl-6-propan-2-ylpyridin-1-ium-1-yl)benzenesulfonamide perchlorate.

Molecular Properties

Compound Name4-(2,4-diphenyl-6-propan-2-ylpyridin-1-ium-1-yl)benzenesulfonamide perchlorate
PubChem CID10673746
Molecular FormulaC26H25ClN2O6S
Molecular Weight529.01 g/mol
Exact Mass528.11
IUPAC Name4-(2,4-diphenyl-6-propan-2-ylpyridin-1-ium-1-yl)benzenesulfonamide perchlorate
SMILESCC(C)c1cc(-c2ccccc2)cc(-c2ccccc2)[n+]1-c1ccc(S(N)(=O)=O)cc1.[O-][Cl+3]([O-])([O-])[O-]
InChIInChI=1S/C26H25N2O2S.ClHO4/c1-19(2)25-17-22(20-9-5-3-6-10-20)18-26(21-11-7-4-8-12-21)28(25)23-13-15-24(16-14-23)31(27,29)30;2-1(3,4)5/h3-19H,1-2H3,(H2,27,29,30);(H,2,3,4,5)/q+1;/p-1
InChIKeyCTWJUFPHDFLBEM-UHFFFAOYSA-M
XLogP0.31
TPSA156.28 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500529.01
LogP ≤ 50.31
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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Frequently Asked Questions

What is the IUPAC name of 4-(2,4-diphenyl-6-propan-2-ylpyridin-1-ium-1-yl)benzenesulfonamide perchlorate?
The IUPAC name of 4-(2,4-diphenyl-6-propan-2-ylpyridin-1-ium-1-yl)benzenesulfonamide perchlorate (CID 10673746) is 4-(2,4-diphenyl-6-propan-2-ylpyridin-1-ium-1-yl)benzenesulfonamide perchlorate.
What is the SMILES notation for 4-(2,4-diphenyl-6-propan-2-ylpyridin-1-ium-1-yl)benzenesulfonamide perchlorate?
The canonical SMILES for 4-(2,4-diphenyl-6-propan-2-ylpyridin-1-ium-1-yl)benzenesulfonamide perchlorate is CC(C)c1cc(-c2ccccc2)cc(-c2ccccc2)[n+]1-c1ccc(S(N)(=O)=O)cc1.[O-][Cl+3]([O-])([O-])[O-].
What is the InChIKey of 4-(2,4-diphenyl-6-propan-2-ylpyridin-1-ium-1-yl)benzenesulfonamide perchlorate?
The InChIKey is CTWJUFPHDFLBEM-UHFFFAOYSA-M. The full InChI is InChI=1S/C26H25N2O2S.ClHO4/c1-19(2)25-17-22(20-9-5-3-6-10-20)18-26(21-11-7-4-8-12-21)28(25)23-13-15-24(16-14-23)31(27,29)30;2-1(3,4)5/h3-19H,1-2H3,(H2,27,29,30);(H,2,3,4,5)/q+1;/p-1.
What are the key properties of 4-(2,4-diphenyl-6-propan-2-ylpyridin-1-ium-1-yl)benzenesulfonamide perchlorate?
4-(2,4-diphenyl-6-propan-2-ylpyridin-1-ium-1-yl)benzenesulfonamide perchlorate has a molecular weight of 529.01 g/mol, XLogP of 0.31, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(2,4-diphenyl-6-propan-2-ylpyridin-1-ium-1-yl)benzenesulfonamide perchlorate is sourced from PubChem (CID 10673746), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).