4-[2-(2-tert-butyl-4,6-diphenylpyridin-1-ium-1-yl)ethyl]benzenesulfonamide perchlorate

C29H31ClN2O6S — CID 10531121

IUPAC4-[2-(2-tert-butyl-4,6-diphenylpyridin-1-ium-1-yl)ethyl]benzenesulfonamide perchlorate
SMILESCC(C)(C)c1cc(-c2ccccc2)cc(-c2ccccc2)[n+]1CCc1ccc(S(N)(=O)=O)cc1.[O-][Cl+3]([O-])([O-])[O-]
InChIInChI=1S/C29H31N2O2S.ClHO4/c1-29(2,3)28-21-25(23-10-6-4-7-11-23)20-27(24-12-8-5-9-13-24)31(28)19-18-22-14-16-26(17-15-22)34(30,32)33;2-1(3,4)5/h4-17,20-21H,18-19H2,1-3H3,(H2,30,32,33);(H,2,3,4,5)/q+1;/p-1
InChIKeyVSDSGLDTMZOJEY-UHFFFAOYSA-M
MW571.10 g/mol
LogP0.74
Rot. Bonds6

About 4-[2-(2-tert-butyl-4,6-diphenylpyridin-1-ium-1-yl)ethyl]benzenesulfonamide perchlorate

4-[2-(2-tert-butyl-4,6-diphenylpyridin-1-ium-1-yl)ethyl]benzenesulfonamide perchlorate (PubChem CID 10531121) has the molecular formula C29H31ClN2O6S and a molecular weight of 571.10 g/mol. Its IUPAC name is 4-[2-(2-tert-butyl-4,6-diphenylpyridin-1-ium-1-yl)ethyl]benzenesulfonamide perchlorate.

Molecular Properties

Compound Name4-[2-(2-tert-butyl-4,6-diphenylpyridin-1-ium-1-yl)ethyl]benzenesulfonamide perchlorate
PubChem CID10531121
Molecular FormulaC29H31ClN2O6S
Molecular Weight571.10 g/mol
Exact Mass570.16
IUPAC Name4-[2-(2-tert-butyl-4,6-diphenylpyridin-1-ium-1-yl)ethyl]benzenesulfonamide perchlorate
SMILESCC(C)(C)c1cc(-c2ccccc2)cc(-c2ccccc2)[n+]1CCc1ccc(S(N)(=O)=O)cc1.[O-][Cl+3]([O-])([O-])[O-]
InChIInChI=1S/C29H31N2O2S.ClHO4/c1-29(2,3)28-21-25(23-10-6-4-7-11-23)20-27(24-12-8-5-9-13-24)31(28)19-18-22-14-16-26(17-15-22)34(30,32)33;2-1(3,4)5/h4-17,20-21H,18-19H2,1-3H3,(H2,30,32,33);(H,2,3,4,5)/q+1;/p-1
InChIKeyVSDSGLDTMZOJEY-UHFFFAOYSA-M
XLogP0.74
TPSA156.28 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500571.10
LogP ≤ 50.74
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-(2-tert-butyl-4,6-diphenylpyridin-1-ium-1-yl)ethyl]benzenesulfonamide perchlorate?
The IUPAC name of 4-[2-(2-tert-butyl-4,6-diphenylpyridin-1-ium-1-yl)ethyl]benzenesulfonamide perchlorate (CID 10531121) is 4-[2-(2-tert-butyl-4,6-diphenylpyridin-1-ium-1-yl)ethyl]benzenesulfonamide perchlorate.
What is the SMILES notation for 4-[2-(2-tert-butyl-4,6-diphenylpyridin-1-ium-1-yl)ethyl]benzenesulfonamide perchlorate?
The canonical SMILES for 4-[2-(2-tert-butyl-4,6-diphenylpyridin-1-ium-1-yl)ethyl]benzenesulfonamide perchlorate is CC(C)(C)c1cc(-c2ccccc2)cc(-c2ccccc2)[n+]1CCc1ccc(S(N)(=O)=O)cc1.[O-][Cl+3]([O-])([O-])[O-].
What is the InChIKey of 4-[2-(2-tert-butyl-4,6-diphenylpyridin-1-ium-1-yl)ethyl]benzenesulfonamide perchlorate?
The InChIKey is VSDSGLDTMZOJEY-UHFFFAOYSA-M. The full InChI is InChI=1S/C29H31N2O2S.ClHO4/c1-29(2,3)28-21-25(23-10-6-4-7-11-23)20-27(24-12-8-5-9-13-24)31(28)19-18-22-14-16-26(17-15-22)34(30,32)33;2-1(3,4)5/h4-17,20-21H,18-19H2,1-3H3,(H2,30,32,33);(H,2,3,4,5)/q+1;/p-1.
What are the key properties of 4-[2-(2-tert-butyl-4,6-diphenylpyridin-1-ium-1-yl)ethyl]benzenesulfonamide perchlorate?
4-[2-(2-tert-butyl-4,6-diphenylpyridin-1-ium-1-yl)ethyl]benzenesulfonamide perchlorate has a molecular weight of 571.10 g/mol, XLogP of 0.74, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-(2-tert-butyl-4,6-diphenylpyridin-1-ium-1-yl)ethyl]benzenesulfonamide perchlorate is sourced from PubChem (CID 10531121), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).