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

C21H21ClIN3O7S — CID 10651537

IUPAC2-(2,6-dimethyl-4-phenylpyridin-1-ium-1-yl)-N-(2-iodo-4-sulfamoylphenyl)acetamide perchlorate
SMILESCc1cc(-c2ccccc2)cc(C)[n+]1CC(=O)Nc1ccc(S(N)(=O)=O)cc1I.[O-][Cl+3]([O-])([O-])[O-]
InChIInChI=1S/C21H20IN3O3S.ClHO4/c1-14-10-17(16-6-4-3-5-7-16)11-15(2)25(14)13-21(26)24-20-9-8-18(12-19(20)22)29(23,27)28;2-1(3,4)5/h3-12H,13H2,1-2H3,(H2-,23,24,26,27,28);(H,2,3,4,5)
InChIKeyYYAFSDXLEBNBAM-UHFFFAOYSA-N
MW621.84 g/mol
LogP-1.61
Rot. Bonds5

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

2-(2,6-dimethyl-4-phenylpyridin-1-ium-1-yl)-N-(2-iodo-4-sulfamoylphenyl)acetamide perchlorate (PubChem CID 10651537) has the molecular formula C21H21ClIN3O7S and a molecular weight of 621.84 g/mol. Its IUPAC name is 2-(2,6-dimethyl-4-phenylpyridin-1-ium-1-yl)-N-(2-iodo-4-sulfamoylphenyl)acetamide perchlorate.

Molecular Properties

Compound Name2-(2,6-dimethyl-4-phenylpyridin-1-ium-1-yl)-N-(2-iodo-4-sulfamoylphenyl)acetamide perchlorate
PubChem CID10651537
Molecular FormulaC21H21ClIN3O7S
Molecular Weight621.84 g/mol
Exact Mass620.98
IUPAC Name2-(2,6-dimethyl-4-phenylpyridin-1-ium-1-yl)-N-(2-iodo-4-sulfamoylphenyl)acetamide perchlorate
SMILESCc1cc(-c2ccccc2)cc(C)[n+]1CC(=O)Nc1ccc(S(N)(=O)=O)cc1I.[O-][Cl+3]([O-])([O-])[O-]
InChIInChI=1S/C21H20IN3O3S.ClHO4/c1-14-10-17(16-6-4-3-5-7-16)11-15(2)25(14)13-21(26)24-20-9-8-18(12-19(20)22)29(23,27)28;2-1(3,4)5/h3-12H,13H2,1-2H3,(H2-,23,24,26,27,28);(H,2,3,4,5)
InChIKeyYYAFSDXLEBNBAM-UHFFFAOYSA-N
XLogP-1.61
TPSA185.38 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500621.84
LogP ≤ 5-1.61
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'iodine', 'substructure': 'N/A'}, {'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-(2-iodo-4-sulfamoylphenyl)acetamide perchlorate?
The IUPAC name of 2-(2,6-dimethyl-4-phenylpyridin-1-ium-1-yl)-N-(2-iodo-4-sulfamoylphenyl)acetamide perchlorate (CID 10651537) is 2-(2,6-dimethyl-4-phenylpyridin-1-ium-1-yl)-N-(2-iodo-4-sulfamoylphenyl)acetamide perchlorate.
What is the SMILES notation for 2-(2,6-dimethyl-4-phenylpyridin-1-ium-1-yl)-N-(2-iodo-4-sulfamoylphenyl)acetamide perchlorate?
The canonical SMILES for 2-(2,6-dimethyl-4-phenylpyridin-1-ium-1-yl)-N-(2-iodo-4-sulfamoylphenyl)acetamide perchlorate is Cc1cc(-c2ccccc2)cc(C)[n+]1CC(=O)Nc1ccc(S(N)(=O)=O)cc1I.[O-][Cl+3]([O-])([O-])[O-].
What is the InChIKey of 2-(2,6-dimethyl-4-phenylpyridin-1-ium-1-yl)-N-(2-iodo-4-sulfamoylphenyl)acetamide perchlorate?
The InChIKey is YYAFSDXLEBNBAM-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H20IN3O3S.ClHO4/c1-14-10-17(16-6-4-3-5-7-16)11-15(2)25(14)13-21(26)24-20-9-8-18(12-19(20)22)29(23,27)28;2-1(3,4)5/h3-12H,13H2,1-2H3,(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-(2-iodo-4-sulfamoylphenyl)acetamide perchlorate?
2-(2,6-dimethyl-4-phenylpyridin-1-ium-1-yl)-N-(2-iodo-4-sulfamoylphenyl)acetamide perchlorate has a molecular weight of 621.84 g/mol, XLogP of -1.61, 5 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-(2-iodo-4-sulfamoylphenyl)acetamide perchlorate is sourced from PubChem (CID 10651537), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).