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

C25H30ClN3O7S — CID 10578619

IUPAC2-(2,6-diethyl-4-phenylpyridin-1-ium-1-yl)-N-[2-(4-sulfamoylphenyl)ethyl]acetamide perchlorate
SMILESCCc1cc(-c2ccccc2)cc(CC)[n+]1CC(=O)NCCc1ccc(S(N)(=O)=O)cc1.[O-][Cl+3]([O-])([O-])[O-]
InChIInChI=1S/C25H29N3O3S.ClHO4/c1-3-22-16-21(20-8-6-5-7-9-20)17-23(4-2)28(22)18-25(29)27-15-14-19-10-12-24(13-11-19)32(26,30)31;2-1(3,4)5/h5-13,16-17H,3-4,14-15,18H2,1-2H3,(H2-,26,27,29,30,31);(H,2,3,4,5)
InChIKeyAYYYINRSSZDRRN-UHFFFAOYSA-N
MW552.05 g/mol
LogP-1.98
Rot. Bonds9

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

2-(2,6-diethyl-4-phenylpyridin-1-ium-1-yl)-N-[2-(4-sulfamoylphenyl)ethyl]acetamide perchlorate (PubChem CID 10578619) has the molecular formula C25H30ClN3O7S and a molecular weight of 552.05 g/mol. Its IUPAC name is 2-(2,6-diethyl-4-phenylpyridin-1-ium-1-yl)-N-[2-(4-sulfamoylphenyl)ethyl]acetamide perchlorate.

Molecular Properties

Compound Name2-(2,6-diethyl-4-phenylpyridin-1-ium-1-yl)-N-[2-(4-sulfamoylphenyl)ethyl]acetamide perchlorate
PubChem CID10578619
Molecular FormulaC25H30ClN3O7S
Molecular Weight552.05 g/mol
Exact Mass551.15
IUPAC Name2-(2,6-diethyl-4-phenylpyridin-1-ium-1-yl)-N-[2-(4-sulfamoylphenyl)ethyl]acetamide perchlorate
SMILESCCc1cc(-c2ccccc2)cc(CC)[n+]1CC(=O)NCCc1ccc(S(N)(=O)=O)cc1.[O-][Cl+3]([O-])([O-])[O-]
InChIInChI=1S/C25H29N3O3S.ClHO4/c1-3-22-16-21(20-8-6-5-7-9-20)17-23(4-2)28(22)18-25(29)27-15-14-19-10-12-24(13-11-19)32(26,30)31;2-1(3,4)5/h5-13,16-17H,3-4,14-15,18H2,1-2H3,(H2-,26,27,29,30,31);(H,2,3,4,5)
InChIKeyAYYYINRSSZDRRN-UHFFFAOYSA-N
XLogP-1.98
TPSA185.38 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500552.05
LogP ≤ 5-1.98
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-[2-(4-sulfamoylphenyl)ethyl]acetamide perchlorate?
The IUPAC name of 2-(2,6-diethyl-4-phenylpyridin-1-ium-1-yl)-N-[2-(4-sulfamoylphenyl)ethyl]acetamide perchlorate (CID 10578619) is 2-(2,6-diethyl-4-phenylpyridin-1-ium-1-yl)-N-[2-(4-sulfamoylphenyl)ethyl]acetamide perchlorate.
What is the SMILES notation for 2-(2,6-diethyl-4-phenylpyridin-1-ium-1-yl)-N-[2-(4-sulfamoylphenyl)ethyl]acetamide perchlorate?
The canonical SMILES for 2-(2,6-diethyl-4-phenylpyridin-1-ium-1-yl)-N-[2-(4-sulfamoylphenyl)ethyl]acetamide perchlorate is CCc1cc(-c2ccccc2)cc(CC)[n+]1CC(=O)NCCc1ccc(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-[2-(4-sulfamoylphenyl)ethyl]acetamide perchlorate?
The InChIKey is AYYYINRSSZDRRN-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H29N3O3S.ClHO4/c1-3-22-16-21(20-8-6-5-7-9-20)17-23(4-2)28(22)18-25(29)27-15-14-19-10-12-24(13-11-19)32(26,30)31;2-1(3,4)5/h5-13,16-17H,3-4,14-15,18H2,1-2H3,(H2-,26,27,29,30,31);(H,2,3,4,5).
What are the key properties of 2-(2,6-diethyl-4-phenylpyridin-1-ium-1-yl)-N-[2-(4-sulfamoylphenyl)ethyl]acetamide perchlorate?
2-(2,6-diethyl-4-phenylpyridin-1-ium-1-yl)-N-[2-(4-sulfamoylphenyl)ethyl]acetamide perchlorate has a molecular weight of 552.05 g/mol, XLogP of -1.98, 9 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-[2-(4-sulfamoylphenyl)ethyl]acetamide perchlorate is sourced from PubChem (CID 10578619), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).