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

C24H28ClN3O7S — CID 10673953

IUPAC2-(2,6-diethyl-4-phenylpyridin-1-ium-1-yl)-N-[(4-sulfamoylphenyl)methyl]acetamide perchlorate
SMILESCCc1cc(-c2ccccc2)cc(CC)[n+]1CC(=O)NCc1ccc(S(N)(=O)=O)cc1.[O-][Cl+3]([O-])([O-])[O-]
InChIInChI=1S/C24H27N3O3S.ClHO4/c1-3-21-14-20(19-8-6-5-7-9-19)15-22(4-2)27(21)17-24(28)26-16-18-10-12-23(13-11-18)31(25,29)30;2-1(3,4)5/h5-15H,3-4,16-17H2,1-2H3,(H2-,25,26,28,29,30);(H,2,3,4,5)
InChIKeyLLMLRHVEMYYZCJ-UHFFFAOYSA-N
MW538.02 g/mol
LogP-2.03
Rot. Bonds8

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

2-(2,6-diethyl-4-phenylpyridin-1-ium-1-yl)-N-[(4-sulfamoylphenyl)methyl]acetamide perchlorate (PubChem CID 10673953) has the molecular formula C24H28ClN3O7S and a molecular weight of 538.02 g/mol. Its IUPAC name is 2-(2,6-diethyl-4-phenylpyridin-1-ium-1-yl)-N-[(4-sulfamoylphenyl)methyl]acetamide perchlorate.

Molecular Properties

Compound Name2-(2,6-diethyl-4-phenylpyridin-1-ium-1-yl)-N-[(4-sulfamoylphenyl)methyl]acetamide perchlorate
PubChem CID10673953
Molecular FormulaC24H28ClN3O7S
Molecular Weight538.02 g/mol
Exact Mass537.13
IUPAC Name2-(2,6-diethyl-4-phenylpyridin-1-ium-1-yl)-N-[(4-sulfamoylphenyl)methyl]acetamide perchlorate
SMILESCCc1cc(-c2ccccc2)cc(CC)[n+]1CC(=O)NCc1ccc(S(N)(=O)=O)cc1.[O-][Cl+3]([O-])([O-])[O-]
InChIInChI=1S/C24H27N3O3S.ClHO4/c1-3-21-14-20(19-8-6-5-7-9-19)15-22(4-2)27(21)17-24(28)26-16-18-10-12-23(13-11-18)31(25,29)30;2-1(3,4)5/h5-15H,3-4,16-17H2,1-2H3,(H2-,25,26,28,29,30);(H,2,3,4,5)
InChIKeyLLMLRHVEMYYZCJ-UHFFFAOYSA-N
XLogP-2.03
TPSA185.38 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500538.02
LogP ≤ 5-2.03
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)methyl]acetamide perchlorate?
The IUPAC name of 2-(2,6-diethyl-4-phenylpyridin-1-ium-1-yl)-N-[(4-sulfamoylphenyl)methyl]acetamide perchlorate (CID 10673953) is 2-(2,6-diethyl-4-phenylpyridin-1-ium-1-yl)-N-[(4-sulfamoylphenyl)methyl]acetamide perchlorate.
What is the SMILES notation for 2-(2,6-diethyl-4-phenylpyridin-1-ium-1-yl)-N-[(4-sulfamoylphenyl)methyl]acetamide perchlorate?
The canonical SMILES for 2-(2,6-diethyl-4-phenylpyridin-1-ium-1-yl)-N-[(4-sulfamoylphenyl)methyl]acetamide perchlorate is CCc1cc(-c2ccccc2)cc(CC)[n+]1CC(=O)NCc1ccc(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)methyl]acetamide perchlorate?
The InChIKey is LLMLRHVEMYYZCJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H27N3O3S.ClHO4/c1-3-21-14-20(19-8-6-5-7-9-19)15-22(4-2)27(21)17-24(28)26-16-18-10-12-23(13-11-18)31(25,29)30;2-1(3,4)5/h5-15H,3-4,16-17H2,1-2H3,(H2-,25,26,28,29,30);(H,2,3,4,5).
What are the key properties of 2-(2,6-diethyl-4-phenylpyridin-1-ium-1-yl)-N-[(4-sulfamoylphenyl)methyl]acetamide perchlorate?
2-(2,6-diethyl-4-phenylpyridin-1-ium-1-yl)-N-[(4-sulfamoylphenyl)methyl]acetamide perchlorate has a molecular weight of 538.02 g/mol, XLogP of -2.03, 8 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)methyl]acetamide perchlorate is sourced from PubChem (CID 10673953), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).