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

C28H29ClN2O6S — CID 10626619

IUPAC4-[2-(2,4-diphenyl-6-propan-2-ylpyridin-1-ium-1-yl)ethyl]benzenesulfonamide perchlorate
SMILESCC(C)c1cc(-c2ccccc2)cc(-c2ccccc2)[n+]1CCc1ccc(S(N)(=O)=O)cc1.[O-][Cl+3]([O-])([O-])[O-]
InChIInChI=1S/C28H29N2O2S.ClHO4/c1-21(2)27-19-25(23-9-5-3-6-10-23)20-28(24-11-7-4-8-12-24)30(27)18-17-22-13-15-26(16-14-22)33(29,31)32;2-1(3,4)5/h3-16,19-21H,17-18H2,1-2H3,(H2,29,31,32);(H,2,3,4,5)/q+1;/p-1
InChIKeyVSUZTDANHMAYNC-UHFFFAOYSA-M
MW557.07 g/mol
LogP0.57
Rot. Bonds7

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

4-[2-(2,4-diphenyl-6-propan-2-ylpyridin-1-ium-1-yl)ethyl]benzenesulfonamide perchlorate (PubChem CID 10626619) has the molecular formula C28H29ClN2O6S and a molecular weight of 557.07 g/mol. Its IUPAC name is 4-[2-(2,4-diphenyl-6-propan-2-ylpyridin-1-ium-1-yl)ethyl]benzenesulfonamide perchlorate.

Molecular Properties

Compound Name4-[2-(2,4-diphenyl-6-propan-2-ylpyridin-1-ium-1-yl)ethyl]benzenesulfonamide perchlorate
PubChem CID10626619
Molecular FormulaC28H29ClN2O6S
Molecular Weight557.07 g/mol
Exact Mass556.14
IUPAC Name4-[2-(2,4-diphenyl-6-propan-2-ylpyridin-1-ium-1-yl)ethyl]benzenesulfonamide perchlorate
SMILESCC(C)c1cc(-c2ccccc2)cc(-c2ccccc2)[n+]1CCc1ccc(S(N)(=O)=O)cc1.[O-][Cl+3]([O-])([O-])[O-]
InChIInChI=1S/C28H29N2O2S.ClHO4/c1-21(2)27-19-25(23-9-5-3-6-10-23)20-28(24-11-7-4-8-12-24)30(27)18-17-22-13-15-26(16-14-22)33(29,31)32;2-1(3,4)5/h3-16,19-21H,17-18H2,1-2H3,(H2,29,31,32);(H,2,3,4,5)/q+1;/p-1
InChIKeyVSUZTDANHMAYNC-UHFFFAOYSA-M
XLogP0.57
TPSA156.28 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500557.07
LogP ≤ 50.57
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-(2,4-diphenyl-6-propan-2-ylpyridin-1-ium-1-yl)ethyl]benzenesulfonamide perchlorate?
The IUPAC name of 4-[2-(2,4-diphenyl-6-propan-2-ylpyridin-1-ium-1-yl)ethyl]benzenesulfonamide perchlorate (CID 10626619) is 4-[2-(2,4-diphenyl-6-propan-2-ylpyridin-1-ium-1-yl)ethyl]benzenesulfonamide perchlorate.
What is the SMILES notation for 4-[2-(2,4-diphenyl-6-propan-2-ylpyridin-1-ium-1-yl)ethyl]benzenesulfonamide perchlorate?
The canonical SMILES for 4-[2-(2,4-diphenyl-6-propan-2-ylpyridin-1-ium-1-yl)ethyl]benzenesulfonamide perchlorate is CC(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-(2,4-diphenyl-6-propan-2-ylpyridin-1-ium-1-yl)ethyl]benzenesulfonamide perchlorate?
The InChIKey is VSUZTDANHMAYNC-UHFFFAOYSA-M. The full InChI is InChI=1S/C28H29N2O2S.ClHO4/c1-21(2)27-19-25(23-9-5-3-6-10-23)20-28(24-11-7-4-8-12-24)30(27)18-17-22-13-15-26(16-14-22)33(29,31)32;2-1(3,4)5/h3-16,19-21H,17-18H2,1-2H3,(H2,29,31,32);(H,2,3,4,5)/q+1;/p-1.
What are the key properties of 4-[2-(2,4-diphenyl-6-propan-2-ylpyridin-1-ium-1-yl)ethyl]benzenesulfonamide perchlorate?
4-[2-(2,4-diphenyl-6-propan-2-ylpyridin-1-ium-1-yl)ethyl]benzenesulfonamide perchlorate has a molecular weight of 557.07 g/mol, XLogP of 0.57, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-(2,4-diphenyl-6-propan-2-ylpyridin-1-ium-1-yl)ethyl]benzenesulfonamide perchlorate is sourced from PubChem (CID 10626619), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).