2-(2,6-dimethyl-4-phenylpyridin-1-ium-1-yl)-N-[4-[(E)-(3-methyl-5-sulfamoyl-1,3,4-thiadiazol-2-ylidene)amino]sulfonylphenyl]acetamide perchlorate

C24H25ClN6O9S3 — CID 22833027

About 2-(2,6-dimethyl-4-phenylpyridin-1-ium-1-yl)-N-[4-[(E)-(3-methyl-5-sulfamoyl-1,3,4-thiadiazol-2-ylidene)amino]sulfonylphenyl]acetamide perchlorate

2-(2,6-dimethyl-4-phenylpyridin-1-ium-1-yl)-N-[4-[(E)-(3-methyl-5-sulfamoyl-1,3,4-thiadiazol-2-ylidene)amino]sulfonylphenyl]acetamide perchlorate (PubChem CID 22833027) has the molecular formula C24H25ClN6O9S3 and a molecular weight of 673.15 g/mol. Its IUPAC name is 2-(2,6-dimethyl-4-phenylpyridin-1-ium-1-yl)-N-[4-[(E)-(3-methyl-5-sulfamoyl-1,3,4-thiadiazol-2-ylidene)amino]sulfonylphenyl]acetamide perchlorate.

Molecular Properties

• Compound Name: 2-(2,6-dimethyl-4-phenylpyridin-1-ium-1-yl)-N-[4-[(E)-(3-methyl-5-sulfamoyl-1,3,4-thiadiazol-2-ylidene)amino]sulfonylphenyl]acetamide perchlorate
• PubChem CID: 22833027
• Molecular Formula: C24H25ClN6O9S3
• Molecular Weight: 673.15 g/mol
• Exact Mass: 672.05
• IUPAC Name: 2-(2,6-dimethyl-4-phenylpyridin-1-ium-1-yl)-N-[4-[(E)-(3-methyl-5-sulfamoyl-1,3,4-thiadiazol-2-ylidene)amino]sulfonylphenyl]acetamide perchlorate
• SMILES: Cc1cc(-c2ccccc2)cc(C)[n+]1CC(=O)Nc1ccc(S(=O)(=O)/N=c2/sc(S(N)(=O)=O)nn2C)cc1.[O-][Cl+3]([O-])([O-])[O-]
• InChI: InChI=1S/C24H24N6O5S3.ClHO4/c1-16-13-19(18-7-5-4-6-8-18)14-17(2)30(16)15-22(31)26-20-9-11-21(12-10-20)38(34,35)28-23-29(3)27-24(36-23)37(25,32)33;2-1(3,4)5/h4-14H,15H2,1-3H3,(H2-,25,26,31,32,33);(H,2,3,4,5)/b28-23+
• InChIKey: WUJXGKXRBICUAV-XVBNZNTOSA-N
• XLogP: -3.13
• TPSA: 249.70 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 12
• Rotatable Bonds: 7
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	673.15
LogP ≤ 5	-3.13
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	12

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-(2,6-dimethyl-4-phenylpyridin-1-ium-1-yl)-N-[4-[(E)-(3-methyl-5-sulfamoyl-1,3,4-thiadiazol-2-ylidene)amino]sulfonylphenyl]acetamide perchlorate?

The IUPAC name of 2-(2,6-dimethyl-4-phenylpyridin-1-ium-1-yl)-N-[4-[(E)-(3-methyl-5-sulfamoyl-1,3,4-thiadiazol-2-ylidene)amino]sulfonylphenyl]acetamide perchlorate (CID 22833027) is 2-(2,6-dimethyl-4-phenylpyridin-1-ium-1-yl)-N-[4-[(E)-(3-methyl-5-sulfamoyl-1,3,4-thiadiazol-2-ylidene)amino]sulfonylphenyl]acetamide perchlorate.

What is the SMILES notation for 2-(2,6-dimethyl-4-phenylpyridin-1-ium-1-yl)-N-[4-[(E)-(3-methyl-5-sulfamoyl-1,3,4-thiadiazol-2-ylidene)amino]sulfonylphenyl]acetamide perchlorate?

The canonical SMILES for 2-(2,6-dimethyl-4-phenylpyridin-1-ium-1-yl)-N-[4-[(E)-(3-methyl-5-sulfamoyl-1,3,4-thiadiazol-2-ylidene)amino]sulfonylphenyl]acetamide perchlorate is Cc1cc(-c2ccccc2)cc(C)[n+]1CC(=O)Nc1ccc(S(=O)(=O)/N=c2/sc(S(N)(=O)=O)nn2C)cc1.[O-][Cl+3]([O-])([O-])[O-].

What is the InChIKey of 2-(2,6-dimethyl-4-phenylpyridin-1-ium-1-yl)-N-[4-[(E)-(3-methyl-5-sulfamoyl-1,3,4-thiadiazol-2-ylidene)amino]sulfonylphenyl]acetamide perchlorate?

The InChIKey is WUJXGKXRBICUAV-XVBNZNTOSA-N. The full InChI is InChI=1S/C24H24N6O5S3.ClHO4/c1-16-13-19(18-7-5-4-6-8-18)14-17(2)30(16)15-22(31)26-20-9-11-21(12-10-20)38(34,35)28-23-29(3)27-24(36-23)37(25,32)33;2-1(3,4)5/h4-14H,15H2,1-3H3,(H2-,25,26,31,32,33);(H,2,3,4,5)/b28-23+;.

What are the key properties of 2-(2,6-dimethyl-4-phenylpyridin-1-ium-1-yl)-N-[4-[(E)-(3-methyl-5-sulfamoyl-1,3,4-thiadiazol-2-ylidene)amino]sulfonylphenyl]acetamide perchlorate?

2-(2,6-dimethyl-4-phenylpyridin-1-ium-1-yl)-N-[4-[(E)-(3-methyl-5-sulfamoyl-1,3,4-thiadiazol-2-ylidene)amino]sulfonylphenyl]acetamide perchlorate has a molecular weight of 673.15 g/mol, XLogP of -3.13, 7 rotatable bonds, 2 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for 2-(2,6-dimethyl-4-phenylpyridin-1-ium-1-yl)-N-[4-[(E)-(3-methyl-5-sulfamoyl-1,3,4-thiadiazol-2-ylidene)amino]sulfonylphenyl]acetamide perchlorate is sourced from PubChem (CID 22833027), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).