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

C26H25ClN2O6S — CID 10768529

IUPAC4-(2,4-diphenyl-6-propylpyridin-1-ium-1-yl)benzenesulfonamide perchlorate
SMILESCCCc1cc(-c2ccccc2)cc(-c2ccccc2)[n+]1-c1ccc(S(N)(=O)=O)cc1.[O-][Cl+3]([O-])([O-])[O-]
InChIInChI=1S/C26H25N2O2S.ClHO4/c1-2-9-24-18-22(20-10-5-3-6-11-20)19-26(21-12-7-4-8-13-21)28(24)23-14-16-25(17-15-23)31(27,29)30;2-1(3,4)5/h3-8,10-19H,2,9H2,1H3,(H2,27,29,30);(H,2,3,4,5)/q+1;/p-1
InChIKeyPJVCGTUTUNUFQL-UHFFFAOYSA-M
MW529.01 g/mol
LogP0.14
Rot. Bonds6

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

4-(2,4-diphenyl-6-propylpyridin-1-ium-1-yl)benzenesulfonamide perchlorate (PubChem CID 10768529) has the molecular formula C26H25ClN2O6S and a molecular weight of 529.01 g/mol. Its IUPAC name is 4-(2,4-diphenyl-6-propylpyridin-1-ium-1-yl)benzenesulfonamide perchlorate.

Molecular Properties

Compound Name4-(2,4-diphenyl-6-propylpyridin-1-ium-1-yl)benzenesulfonamide perchlorate
PubChem CID10768529
Molecular FormulaC26H25ClN2O6S
Molecular Weight529.01 g/mol
Exact Mass528.11
IUPAC Name4-(2,4-diphenyl-6-propylpyridin-1-ium-1-yl)benzenesulfonamide perchlorate
SMILESCCCc1cc(-c2ccccc2)cc(-c2ccccc2)[n+]1-c1ccc(S(N)(=O)=O)cc1.[O-][Cl+3]([O-])([O-])[O-]
InChIInChI=1S/C26H25N2O2S.ClHO4/c1-2-9-24-18-22(20-10-5-3-6-11-20)19-26(21-12-7-4-8-13-21)28(24)23-14-16-25(17-15-23)31(27,29)30;2-1(3,4)5/h3-8,10-19H,2,9H2,1H3,(H2,27,29,30);(H,2,3,4,5)/q+1;/p-1
InChIKeyPJVCGTUTUNUFQL-UHFFFAOYSA-M
XLogP0.14
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 ≤ 50.14
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-propylpyridin-1-ium-1-yl)benzenesulfonamide perchlorate?
The IUPAC name of 4-(2,4-diphenyl-6-propylpyridin-1-ium-1-yl)benzenesulfonamide perchlorate (CID 10768529) is 4-(2,4-diphenyl-6-propylpyridin-1-ium-1-yl)benzenesulfonamide perchlorate.
What is the SMILES notation for 4-(2,4-diphenyl-6-propylpyridin-1-ium-1-yl)benzenesulfonamide perchlorate?
The canonical SMILES for 4-(2,4-diphenyl-6-propylpyridin-1-ium-1-yl)benzenesulfonamide perchlorate is CCCc1cc(-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-propylpyridin-1-ium-1-yl)benzenesulfonamide perchlorate?
The InChIKey is PJVCGTUTUNUFQL-UHFFFAOYSA-M. The full InChI is InChI=1S/C26H25N2O2S.ClHO4/c1-2-9-24-18-22(20-10-5-3-6-11-20)19-26(21-12-7-4-8-13-21)28(24)23-14-16-25(17-15-23)31(27,29)30;2-1(3,4)5/h3-8,10-19H,2,9H2,1H3,(H2,27,29,30);(H,2,3,4,5)/q+1;/p-1.
What are the key properties of 4-(2,4-diphenyl-6-propylpyridin-1-ium-1-yl)benzenesulfonamide perchlorate?
4-(2,4-diphenyl-6-propylpyridin-1-ium-1-yl)benzenesulfonamide perchlorate has a molecular weight of 529.01 g/mol, XLogP of 0.14, 6 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-propylpyridin-1-ium-1-yl)benzenesulfonamide perchlorate is sourced from PubChem (CID 10768529), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).