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

C25H23ClN2O6S — CID 10625651

IUPAC4-[2-(2,6-diphenylpyridin-1-ium-1-yl)ethyl]benzenesulfonamide perchlorate
SMILESNS(=O)(=O)c1ccc(CC[n+]2c(-c3ccccc3)cccc2-c2ccccc2)cc1.[O-][Cl+3]([O-])([O-])[O-]
InChIInChI=1S/C25H23N2O2S.ClHO4/c26-30(28,29)23-16-14-20(15-17-23)18-19-27-24(21-8-3-1-4-9-21)12-7-13-25(27)22-10-5-2-6-11-22;2-1(3,4)5/h1-17H,18-19H2,(H2,26,28,29);(H,2,3,4,5)/q+1;/p-1
InChIKeyRXJZFOGOOASTHW-UHFFFAOYSA-M
MW514.99 g/mol
LogP-0.56
Rot. Bonds6

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

4-[2-(2,6-diphenylpyridin-1-ium-1-yl)ethyl]benzenesulfonamide perchlorate (PubChem CID 10625651) has the molecular formula C25H23ClN2O6S and a molecular weight of 514.99 g/mol. Its IUPAC name is 4-[2-(2,6-diphenylpyridin-1-ium-1-yl)ethyl]benzenesulfonamide perchlorate.

Molecular Properties

Compound Name4-[2-(2,6-diphenylpyridin-1-ium-1-yl)ethyl]benzenesulfonamide perchlorate
PubChem CID10625651
Molecular FormulaC25H23ClN2O6S
Molecular Weight514.99 g/mol
Exact Mass514.10
IUPAC Name4-[2-(2,6-diphenylpyridin-1-ium-1-yl)ethyl]benzenesulfonamide perchlorate
SMILESNS(=O)(=O)c1ccc(CC[n+]2c(-c3ccccc3)cccc2-c2ccccc2)cc1.[O-][Cl+3]([O-])([O-])[O-]
InChIInChI=1S/C25H23N2O2S.ClHO4/c26-30(28,29)23-16-14-20(15-17-23)18-19-27-24(21-8-3-1-4-9-21)12-7-13-25(27)22-10-5-2-6-11-22;2-1(3,4)5/h1-17H,18-19H2,(H2,26,28,29);(H,2,3,4,5)/q+1;/p-1
InChIKeyRXJZFOGOOASTHW-UHFFFAOYSA-M
XLogP-0.56
TPSA156.28 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500514.99
LogP ≤ 5-0.56
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-(2,6-diphenylpyridin-1-ium-1-yl)ethyl]benzenesulfonamide perchlorate?
The IUPAC name of 4-[2-(2,6-diphenylpyridin-1-ium-1-yl)ethyl]benzenesulfonamide perchlorate (CID 10625651) is 4-[2-(2,6-diphenylpyridin-1-ium-1-yl)ethyl]benzenesulfonamide perchlorate.
What is the SMILES notation for 4-[2-(2,6-diphenylpyridin-1-ium-1-yl)ethyl]benzenesulfonamide perchlorate?
The canonical SMILES for 4-[2-(2,6-diphenylpyridin-1-ium-1-yl)ethyl]benzenesulfonamide perchlorate is NS(=O)(=O)c1ccc(CC[n+]2c(-c3ccccc3)cccc2-c2ccccc2)cc1.[O-][Cl+3]([O-])([O-])[O-].
What is the InChIKey of 4-[2-(2,6-diphenylpyridin-1-ium-1-yl)ethyl]benzenesulfonamide perchlorate?
The InChIKey is RXJZFOGOOASTHW-UHFFFAOYSA-M. The full InChI is InChI=1S/C25H23N2O2S.ClHO4/c26-30(28,29)23-16-14-20(15-17-23)18-19-27-24(21-8-3-1-4-9-21)12-7-13-25(27)22-10-5-2-6-11-22;2-1(3,4)5/h1-17H,18-19H2,(H2,26,28,29);(H,2,3,4,5)/q+1;/p-1.
What are the key properties of 4-[2-(2,6-diphenylpyridin-1-ium-1-yl)ethyl]benzenesulfonamide perchlorate?
4-[2-(2,6-diphenylpyridin-1-ium-1-yl)ethyl]benzenesulfonamide perchlorate has a molecular weight of 514.99 g/mol, XLogP of -0.56, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-(2,6-diphenylpyridin-1-ium-1-yl)ethyl]benzenesulfonamide perchlorate is sourced from PubChem (CID 10625651), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).