2-(2,6-dimethyl-4-phenylpyridin-1-ium-1-yl)-N-[(4-sulfamoylphenyl)methyl]acetamide perchlorate

C22H24ClN3O7S — CID 10767989

IUPAC2-(2,6-dimethyl-4-phenylpyridin-1-ium-1-yl)-N-[(4-sulfamoylphenyl)methyl]acetamide perchlorate
SMILESCc1cc(-c2ccccc2)cc(C)[n+]1CC(=O)NCc1ccc(S(N)(=O)=O)cc1.[O-][Cl+3]([O-])([O-])[O-]
InChIInChI=1S/C22H23N3O3S.ClHO4/c1-16-12-20(19-6-4-3-5-7-19)13-17(2)25(16)15-22(26)24-14-18-8-10-21(11-9-18)29(23,27)28;2-1(3,4)5/h3-13H,14-15H2,1-2H3,(H2-,23,24,26,27,28);(H,2,3,4,5)
InChIKeyXFUYOHSSCXJHMI-UHFFFAOYSA-N
MW509.97 g/mol
LogP-2.53
Rot. Bonds6

About 2-(2,6-dimethyl-4-phenylpyridin-1-ium-1-yl)-N-[(4-sulfamoylphenyl)methyl]acetamide perchlorate

2-(2,6-dimethyl-4-phenylpyridin-1-ium-1-yl)-N-[(4-sulfamoylphenyl)methyl]acetamide perchlorate (PubChem CID 10767989) has the molecular formula C22H24ClN3O7S and a molecular weight of 509.97 g/mol. Its IUPAC name is 2-(2,6-dimethyl-4-phenylpyridin-1-ium-1-yl)-N-[(4-sulfamoylphenyl)methyl]acetamide perchlorate.

Molecular Properties

Compound Name2-(2,6-dimethyl-4-phenylpyridin-1-ium-1-yl)-N-[(4-sulfamoylphenyl)methyl]acetamide perchlorate
PubChem CID10767989
Molecular FormulaC22H24ClN3O7S
Molecular Weight509.97 g/mol
Exact Mass509.10
IUPAC Name2-(2,6-dimethyl-4-phenylpyridin-1-ium-1-yl)-N-[(4-sulfamoylphenyl)methyl]acetamide perchlorate
SMILESCc1cc(-c2ccccc2)cc(C)[n+]1CC(=O)NCc1ccc(S(N)(=O)=O)cc1.[O-][Cl+3]([O-])([O-])[O-]
InChIInChI=1S/C22H23N3O3S.ClHO4/c1-16-12-20(19-6-4-3-5-7-19)13-17(2)25(16)15-22(26)24-14-18-8-10-21(11-9-18)29(23,27)28;2-1(3,4)5/h3-13H,14-15H2,1-2H3,(H2-,23,24,26,27,28);(H,2,3,4,5)
InChIKeyXFUYOHSSCXJHMI-UHFFFAOYSA-N
XLogP-2.53
TPSA185.38 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500509.97
LogP ≤ 5-2.53
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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 2-(2,6-dimethyl-4-phenylpyridin-1-ium-1-yl)-N-[(4-sulfamoylphenyl)methyl]acetamide perchlorate?
The IUPAC name of 2-(2,6-dimethyl-4-phenylpyridin-1-ium-1-yl)-N-[(4-sulfamoylphenyl)methyl]acetamide perchlorate (CID 10767989) is 2-(2,6-dimethyl-4-phenylpyridin-1-ium-1-yl)-N-[(4-sulfamoylphenyl)methyl]acetamide perchlorate.
What is the SMILES notation for 2-(2,6-dimethyl-4-phenylpyridin-1-ium-1-yl)-N-[(4-sulfamoylphenyl)methyl]acetamide perchlorate?
The canonical SMILES for 2-(2,6-dimethyl-4-phenylpyridin-1-ium-1-yl)-N-[(4-sulfamoylphenyl)methyl]acetamide perchlorate is Cc1cc(-c2ccccc2)cc(C)[n+]1CC(=O)NCc1ccc(S(N)(=O)=O)cc1.[O-][Cl+3]([O-])([O-])[O-].
What is the InChIKey of 2-(2,6-dimethyl-4-phenylpyridin-1-ium-1-yl)-N-[(4-sulfamoylphenyl)methyl]acetamide perchlorate?
The InChIKey is XFUYOHSSCXJHMI-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H23N3O3S.ClHO4/c1-16-12-20(19-6-4-3-5-7-19)13-17(2)25(16)15-22(26)24-14-18-8-10-21(11-9-18)29(23,27)28;2-1(3,4)5/h3-13H,14-15H2,1-2H3,(H2-,23,24,26,27,28);(H,2,3,4,5).
What are the key properties of 2-(2,6-dimethyl-4-phenylpyridin-1-ium-1-yl)-N-[(4-sulfamoylphenyl)methyl]acetamide perchlorate?
2-(2,6-dimethyl-4-phenylpyridin-1-ium-1-yl)-N-[(4-sulfamoylphenyl)methyl]acetamide perchlorate has a molecular weight of 509.97 g/mol, XLogP of -2.53, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2,6-dimethyl-4-phenylpyridin-1-ium-1-yl)-N-[(4-sulfamoylphenyl)methyl]acetamide perchlorate is sourced from PubChem (CID 10767989), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).