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

C26H25ClN2O6S — CID 10530223

IUPAC4-[2-(2-methyl-4,6-diphenylpyridin-1-ium-1-yl)ethyl]benzenesulfonamide perchlorate
SMILESCc1cc(-c2ccccc2)cc(-c2ccccc2)[n+]1CCc1ccc(S(N)(=O)=O)cc1.[O-][Cl+3]([O-])([O-])[O-]
InChIInChI=1S/C26H25N2O2S.ClHO4/c1-20-18-24(22-8-4-2-5-9-22)19-26(23-10-6-3-7-11-23)28(20)17-16-21-12-14-25(15-13-21)31(27,29)30;2-1(3,4)5/h2-15,18-19H,16-17H2,1H3,(H2,27,29,30);(H,2,3,4,5)/q+1;/p-1
InChIKeyJEKKSQOGTUVPET-UHFFFAOYSA-M
MW529.01 g/mol
LogP-0.25
Rot. Bonds6

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

4-[2-(2-methyl-4,6-diphenylpyridin-1-ium-1-yl)ethyl]benzenesulfonamide perchlorate (PubChem CID 10530223) has the molecular formula C26H25ClN2O6S and a molecular weight of 529.01 g/mol. Its IUPAC name is 4-[2-(2-methyl-4,6-diphenylpyridin-1-ium-1-yl)ethyl]benzenesulfonamide perchlorate.

Molecular Properties

Compound Name4-[2-(2-methyl-4,6-diphenylpyridin-1-ium-1-yl)ethyl]benzenesulfonamide perchlorate
PubChem CID10530223
Molecular FormulaC26H25ClN2O6S
Molecular Weight529.01 g/mol
Exact Mass528.11
IUPAC Name4-[2-(2-methyl-4,6-diphenylpyridin-1-ium-1-yl)ethyl]benzenesulfonamide perchlorate
SMILESCc1cc(-c2ccccc2)cc(-c2ccccc2)[n+]1CCc1ccc(S(N)(=O)=O)cc1.[O-][Cl+3]([O-])([O-])[O-]
InChIInChI=1S/C26H25N2O2S.ClHO4/c1-20-18-24(22-8-4-2-5-9-22)19-26(23-10-6-3-7-11-23)28(20)17-16-21-12-14-25(15-13-21)31(27,29)30;2-1(3,4)5/h2-15,18-19H,16-17H2,1H3,(H2,27,29,30);(H,2,3,4,5)/q+1;/p-1
InChIKeyJEKKSQOGTUVPET-UHFFFAOYSA-M
XLogP-0.25
TPSA156.28 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500529.01
LogP ≤ 5-0.25
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-methyl-4,6-diphenylpyridin-1-ium-1-yl)ethyl]benzenesulfonamide perchlorate?
The IUPAC name of 4-[2-(2-methyl-4,6-diphenylpyridin-1-ium-1-yl)ethyl]benzenesulfonamide perchlorate (CID 10530223) is 4-[2-(2-methyl-4,6-diphenylpyridin-1-ium-1-yl)ethyl]benzenesulfonamide perchlorate.
What is the SMILES notation for 4-[2-(2-methyl-4,6-diphenylpyridin-1-ium-1-yl)ethyl]benzenesulfonamide perchlorate?
The canonical SMILES for 4-[2-(2-methyl-4,6-diphenylpyridin-1-ium-1-yl)ethyl]benzenesulfonamide perchlorate is Cc1cc(-c2ccccc2)cc(-c2ccccc2)[n+]1CCc1ccc(S(N)(=O)=O)cc1.[O-][Cl+3]([O-])([O-])[O-].
What is the InChIKey of 4-[2-(2-methyl-4,6-diphenylpyridin-1-ium-1-yl)ethyl]benzenesulfonamide perchlorate?
The InChIKey is JEKKSQOGTUVPET-UHFFFAOYSA-M. The full InChI is InChI=1S/C26H25N2O2S.ClHO4/c1-20-18-24(22-8-4-2-5-9-22)19-26(23-10-6-3-7-11-23)28(20)17-16-21-12-14-25(15-13-21)31(27,29)30;2-1(3,4)5/h2-15,18-19H,16-17H2,1H3,(H2,27,29,30);(H,2,3,4,5)/q+1;/p-1.
What are the key properties of 4-[2-(2-methyl-4,6-diphenylpyridin-1-ium-1-yl)ethyl]benzenesulfonamide perchlorate?
4-[2-(2-methyl-4,6-diphenylpyridin-1-ium-1-yl)ethyl]benzenesulfonamide perchlorate has a molecular weight of 529.01 g/mol, XLogP of -0.25, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-(2-methyl-4,6-diphenylpyridin-1-ium-1-yl)ethyl]benzenesulfonamide perchlorate is sourced from PubChem (CID 10530223), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).