4-(2,6-dimethyl-4-phenylpyridin-1-ium-1-yl)benzenesulfonamide perchlorate

C19H19ClN2O6S — CID 10836786

IUPAC4-(2,6-dimethyl-4-phenylpyridin-1-ium-1-yl)benzenesulfonamide perchlorate
SMILESCc1cc(-c2ccccc2)cc(C)[n+]1-c1ccc(S(N)(=O)=O)cc1.[O-][Cl+3]([O-])([O-])[O-]
InChIInChI=1S/C19H19N2O2S.ClHO4/c1-14-12-17(16-6-4-3-5-7-16)13-15(2)21(14)18-8-10-19(11-9-18)24(20,22)23;2-1(3,4)5/h3-13H,1-2H3,(H2,20,22,23);(H,2,3,4,5)/q+1;/p-1
InChIKeyDKXFTIZGHCVIJK-UHFFFAOYSA-M
MW438.89 g/mol
LogP-1.86
Rot. Bonds3

About 4-(2,6-dimethyl-4-phenylpyridin-1-ium-1-yl)benzenesulfonamide perchlorate

4-(2,6-dimethyl-4-phenylpyridin-1-ium-1-yl)benzenesulfonamide perchlorate (PubChem CID 10836786) has the molecular formula C19H19ClN2O6S and a molecular weight of 438.89 g/mol. Its IUPAC name is 4-(2,6-dimethyl-4-phenylpyridin-1-ium-1-yl)benzenesulfonamide perchlorate.

Molecular Properties

Compound Name4-(2,6-dimethyl-4-phenylpyridin-1-ium-1-yl)benzenesulfonamide perchlorate
PubChem CID10836786
Molecular FormulaC19H19ClN2O6S
Molecular Weight438.89 g/mol
Exact Mass438.07
IUPAC Name4-(2,6-dimethyl-4-phenylpyridin-1-ium-1-yl)benzenesulfonamide perchlorate
SMILESCc1cc(-c2ccccc2)cc(C)[n+]1-c1ccc(S(N)(=O)=O)cc1.[O-][Cl+3]([O-])([O-])[O-]
InChIInChI=1S/C19H19N2O2S.ClHO4/c1-14-12-17(16-6-4-3-5-7-16)13-15(2)21(14)18-8-10-19(11-9-18)24(20,22)23;2-1(3,4)5/h3-13H,1-2H3,(H2,20,22,23);(H,2,3,4,5)/q+1;/p-1
InChIKeyDKXFTIZGHCVIJK-UHFFFAOYSA-M
XLogP-1.86
TPSA156.28 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500438.89
LogP ≤ 5-1.86
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-(2,6-dimethyl-4-phenylpyridin-1-ium-1-yl)benzenesulfonamide perchlorate?
The IUPAC name of 4-(2,6-dimethyl-4-phenylpyridin-1-ium-1-yl)benzenesulfonamide perchlorate (CID 10836786) is 4-(2,6-dimethyl-4-phenylpyridin-1-ium-1-yl)benzenesulfonamide perchlorate.
What is the SMILES notation for 4-(2,6-dimethyl-4-phenylpyridin-1-ium-1-yl)benzenesulfonamide perchlorate?
The canonical SMILES for 4-(2,6-dimethyl-4-phenylpyridin-1-ium-1-yl)benzenesulfonamide perchlorate is Cc1cc(-c2ccccc2)cc(C)[n+]1-c1ccc(S(N)(=O)=O)cc1.[O-][Cl+3]([O-])([O-])[O-].
What is the InChIKey of 4-(2,6-dimethyl-4-phenylpyridin-1-ium-1-yl)benzenesulfonamide perchlorate?
The InChIKey is DKXFTIZGHCVIJK-UHFFFAOYSA-M. The full InChI is InChI=1S/C19H19N2O2S.ClHO4/c1-14-12-17(16-6-4-3-5-7-16)13-15(2)21(14)18-8-10-19(11-9-18)24(20,22)23;2-1(3,4)5/h3-13H,1-2H3,(H2,20,22,23);(H,2,3,4,5)/q+1;/p-1.
What are the key properties of 4-(2,6-dimethyl-4-phenylpyridin-1-ium-1-yl)benzenesulfonamide perchlorate?
4-(2,6-dimethyl-4-phenylpyridin-1-ium-1-yl)benzenesulfonamide perchlorate has a molecular weight of 438.89 g/mol, XLogP of -1.86, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(2,6-dimethyl-4-phenylpyridin-1-ium-1-yl)benzenesulfonamide perchlorate is sourced from PubChem (CID 10836786), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).