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

C23H26ClN3O7S — CID 10649726

IUPAC2-(2,6-diethyl-4-phenylpyridin-1-ium-1-yl)-N-(4-sulfamoylphenyl)acetamide perchlorate
SMILESCCc1cc(-c2ccccc2)cc(CC)[n+]1CC(=O)Nc1ccc(S(N)(=O)=O)cc1.[O-][Cl+3]([O-])([O-])[O-]
InChIInChI=1S/C23H25N3O3S.ClHO4/c1-3-20-14-18(17-8-6-5-7-9-17)15-21(4-2)26(20)16-23(27)25-19-10-12-22(13-11-19)30(24,28)29;2-1(3,4)5/h5-15H,3-4,16H2,1-2H3,(H2-,24,25,27,28,29);(H,2,3,4,5)
InChIKeyAWIFJIINDABCGI-UHFFFAOYSA-N
MW524.00 g/mol
LogP-1.70
Rot. Bonds7

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

2-(2,6-diethyl-4-phenylpyridin-1-ium-1-yl)-N-(4-sulfamoylphenyl)acetamide perchlorate (PubChem CID 10649726) has the molecular formula C23H26ClN3O7S and a molecular weight of 524.00 g/mol. Its IUPAC name is 2-(2,6-diethyl-4-phenylpyridin-1-ium-1-yl)-N-(4-sulfamoylphenyl)acetamide perchlorate.

Molecular Properties

Compound Name2-(2,6-diethyl-4-phenylpyridin-1-ium-1-yl)-N-(4-sulfamoylphenyl)acetamide perchlorate
PubChem CID10649726
Molecular FormulaC23H26ClN3O7S
Molecular Weight524.00 g/mol
Exact Mass523.12
IUPAC Name2-(2,6-diethyl-4-phenylpyridin-1-ium-1-yl)-N-(4-sulfamoylphenyl)acetamide perchlorate
SMILESCCc1cc(-c2ccccc2)cc(CC)[n+]1CC(=O)Nc1ccc(S(N)(=O)=O)cc1.[O-][Cl+3]([O-])([O-])[O-]
InChIInChI=1S/C23H25N3O3S.ClHO4/c1-3-20-14-18(17-8-6-5-7-9-17)15-21(4-2)26(20)16-23(27)25-19-10-12-22(13-11-19)30(24,28)29;2-1(3,4)5/h5-15H,3-4,16H2,1-2H3,(H2-,24,25,27,28,29);(H,2,3,4,5)
InChIKeyAWIFJIINDABCGI-UHFFFAOYSA-N
XLogP-1.70
TPSA185.38 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500524.00
LogP ≤ 5-1.70
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-diethyl-4-phenylpyridin-1-ium-1-yl)-N-(4-sulfamoylphenyl)acetamide perchlorate?
The IUPAC name of 2-(2,6-diethyl-4-phenylpyridin-1-ium-1-yl)-N-(4-sulfamoylphenyl)acetamide perchlorate (CID 10649726) is 2-(2,6-diethyl-4-phenylpyridin-1-ium-1-yl)-N-(4-sulfamoylphenyl)acetamide perchlorate.
What is the SMILES notation for 2-(2,6-diethyl-4-phenylpyridin-1-ium-1-yl)-N-(4-sulfamoylphenyl)acetamide perchlorate?
The canonical SMILES for 2-(2,6-diethyl-4-phenylpyridin-1-ium-1-yl)-N-(4-sulfamoylphenyl)acetamide perchlorate is CCc1cc(-c2ccccc2)cc(CC)[n+]1CC(=O)Nc1ccc(S(N)(=O)=O)cc1.[O-][Cl+3]([O-])([O-])[O-].
What is the InChIKey of 2-(2,6-diethyl-4-phenylpyridin-1-ium-1-yl)-N-(4-sulfamoylphenyl)acetamide perchlorate?
The InChIKey is AWIFJIINDABCGI-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H25N3O3S.ClHO4/c1-3-20-14-18(17-8-6-5-7-9-17)15-21(4-2)26(20)16-23(27)25-19-10-12-22(13-11-19)30(24,28)29;2-1(3,4)5/h5-15H,3-4,16H2,1-2H3,(H2-,24,25,27,28,29);(H,2,3,4,5).
What are the key properties of 2-(2,6-diethyl-4-phenylpyridin-1-ium-1-yl)-N-(4-sulfamoylphenyl)acetamide perchlorate?
2-(2,6-diethyl-4-phenylpyridin-1-ium-1-yl)-N-(4-sulfamoylphenyl)acetamide perchlorate has a molecular weight of 524.00 g/mol, XLogP of -1.70, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2,6-diethyl-4-phenylpyridin-1-ium-1-yl)-N-(4-sulfamoylphenyl)acetamide perchlorate is sourced from PubChem (CID 10649726), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).