2-(2,6-diethyl-4-phenylpyridin-1-ium-1-yl)-N-(2-sulfamoyl-1,3-benzothiazol-6-yl)acetamide perchlorate

C24H25ClN4O7S2 — CID 10698477

IUPAC2-(2,6-diethyl-4-phenylpyridin-1-ium-1-yl)-N-(2-sulfamoyl-1,3-benzothiazol-6-yl)acetamide perchlorate
SMILESCCc1cc(-c2ccccc2)cc(CC)[n+]1CC(=O)Nc1ccc2nc(S(N)(=O)=O)sc2c1.[O-][Cl+3]([O-])([O-])[O-]
InChIInChI=1S/C24H24N4O3S2.ClHO4/c1-3-19-12-17(16-8-6-5-7-9-16)13-20(4-2)28(19)15-23(29)26-18-10-11-21-22(14-18)32-24(27-21)33(25,30)31;2-1(3,4)5/h5-14H,3-4,15H2,1-2H3,(H2-,25,26,29,30,31);(H,2,3,4,5)
InChIKeyZMIWCRUPNJJWPY-UHFFFAOYSA-N
MW581.07 g/mol
LogP-1.09
Rot. Bonds7

About 2-(2,6-diethyl-4-phenylpyridin-1-ium-1-yl)-N-(2-sulfamoyl-1,3-benzothiazol-6-yl)acetamide perchlorate

2-(2,6-diethyl-4-phenylpyridin-1-ium-1-yl)-N-(2-sulfamoyl-1,3-benzothiazol-6-yl)acetamide perchlorate (PubChem CID 10698477) has the molecular formula C24H25ClN4O7S2 and a molecular weight of 581.07 g/mol. Its IUPAC name is 2-(2,6-diethyl-4-phenylpyridin-1-ium-1-yl)-N-(2-sulfamoyl-1,3-benzothiazol-6-yl)acetamide perchlorate.

Molecular Properties

Compound Name2-(2,6-diethyl-4-phenylpyridin-1-ium-1-yl)-N-(2-sulfamoyl-1,3-benzothiazol-6-yl)acetamide perchlorate
PubChem CID10698477
Molecular FormulaC24H25ClN4O7S2
Molecular Weight581.07 g/mol
Exact Mass580.09
IUPAC Name2-(2,6-diethyl-4-phenylpyridin-1-ium-1-yl)-N-(2-sulfamoyl-1,3-benzothiazol-6-yl)acetamide perchlorate
SMILESCCc1cc(-c2ccccc2)cc(CC)[n+]1CC(=O)Nc1ccc2nc(S(N)(=O)=O)sc2c1.[O-][Cl+3]([O-])([O-])[O-]
InChIInChI=1S/C24H24N4O3S2.ClHO4/c1-3-19-12-17(16-8-6-5-7-9-16)13-20(4-2)28(19)15-23(29)26-18-10-11-21-22(14-18)32-24(27-21)33(25,30)31;2-1(3,4)5/h5-14H,3-4,15H2,1-2H3,(H2-,25,26,29,30,31);(H,2,3,4,5)
InChIKeyZMIWCRUPNJJWPY-UHFFFAOYSA-N
XLogP-1.09
TPSA198.27 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500581.07
LogP ≤ 5-1.09
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

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-diethyl-4-phenylpyridin-1-ium-1-yl)-N-(2-sulfamoyl-1,3-benzothiazol-6-yl)acetamide perchlorate?
The IUPAC name of 2-(2,6-diethyl-4-phenylpyridin-1-ium-1-yl)-N-(2-sulfamoyl-1,3-benzothiazol-6-yl)acetamide perchlorate (CID 10698477) is 2-(2,6-diethyl-4-phenylpyridin-1-ium-1-yl)-N-(2-sulfamoyl-1,3-benzothiazol-6-yl)acetamide perchlorate.
What is the SMILES notation for 2-(2,6-diethyl-4-phenylpyridin-1-ium-1-yl)-N-(2-sulfamoyl-1,3-benzothiazol-6-yl)acetamide perchlorate?
The canonical SMILES for 2-(2,6-diethyl-4-phenylpyridin-1-ium-1-yl)-N-(2-sulfamoyl-1,3-benzothiazol-6-yl)acetamide perchlorate is CCc1cc(-c2ccccc2)cc(CC)[n+]1CC(=O)Nc1ccc2nc(S(N)(=O)=O)sc2c1.[O-][Cl+3]([O-])([O-])[O-].
What is the InChIKey of 2-(2,6-diethyl-4-phenylpyridin-1-ium-1-yl)-N-(2-sulfamoyl-1,3-benzothiazol-6-yl)acetamide perchlorate?
The InChIKey is ZMIWCRUPNJJWPY-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H24N4O3S2.ClHO4/c1-3-19-12-17(16-8-6-5-7-9-16)13-20(4-2)28(19)15-23(29)26-18-10-11-21-22(14-18)32-24(27-21)33(25,30)31;2-1(3,4)5/h5-14H,3-4,15H2,1-2H3,(H2-,25,26,29,30,31);(H,2,3,4,5).
What are the key properties of 2-(2,6-diethyl-4-phenylpyridin-1-ium-1-yl)-N-(2-sulfamoyl-1,3-benzothiazol-6-yl)acetamide perchlorate?
2-(2,6-diethyl-4-phenylpyridin-1-ium-1-yl)-N-(2-sulfamoyl-1,3-benzothiazol-6-yl)acetamide perchlorate has a molecular weight of 581.07 g/mol, XLogP of -1.09, 7 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2,6-diethyl-4-phenylpyridin-1-ium-1-yl)-N-(2-sulfamoyl-1,3-benzothiazol-6-yl)acetamide perchlorate is sourced from PubChem (CID 10698477), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).