(4-sulfamoylphenyl)methyl 2-(2,6-diethyl-4-phenylpyridin-1-ium-1-yl)acetate perchlorate

C24H27ClN2O8S — CID 10578334

IUPAC(4-sulfamoylphenyl)methyl 2-(2,6-diethyl-4-phenylpyridin-1-ium-1-yl)acetate perchlorate
SMILESCCc1cc(-c2ccccc2)cc(CC)[n+]1CC(=O)OCc1ccc(S(N)(=O)=O)cc1.[O-][Cl+3]([O-])([O-])[O-]
InChIInChI=1S/C24H27N2O4S.ClHO4/c1-3-21-14-20(19-8-6-5-7-9-19)15-22(4-2)26(21)16-24(27)30-17-18-10-12-23(13-11-18)31(25,28)29;2-1(3,4)5/h5-15H,3-4,16-17H2,1-2H3,(H2,25,28,29);(H,2,3,4,5)/q+1;/p-1
InChIKeyKWQPNEMSLJNGBP-UHFFFAOYSA-M
MW539.01 g/mol
LogP-1.60
Rot. Bonds8

About (4-sulfamoylphenyl)methyl 2-(2,6-diethyl-4-phenylpyridin-1-ium-1-yl)acetate perchlorate

(4-sulfamoylphenyl)methyl 2-(2,6-diethyl-4-phenylpyridin-1-ium-1-yl)acetate perchlorate (PubChem CID 10578334) has the molecular formula C24H27ClN2O8S and a molecular weight of 539.01 g/mol. Its IUPAC name is (4-sulfamoylphenyl)methyl 2-(2,6-diethyl-4-phenylpyridin-1-ium-1-yl)acetate perchlorate.

Molecular Properties

Compound Name(4-sulfamoylphenyl)methyl 2-(2,6-diethyl-4-phenylpyridin-1-ium-1-yl)acetate perchlorate
PubChem CID10578334
Molecular FormulaC24H27ClN2O8S
Molecular Weight539.01 g/mol
Exact Mass538.12
IUPAC Name(4-sulfamoylphenyl)methyl 2-(2,6-diethyl-4-phenylpyridin-1-ium-1-yl)acetate perchlorate
SMILESCCc1cc(-c2ccccc2)cc(CC)[n+]1CC(=O)OCc1ccc(S(N)(=O)=O)cc1.[O-][Cl+3]([O-])([O-])[O-]
InChIInChI=1S/C24H27N2O4S.ClHO4/c1-3-21-14-20(19-8-6-5-7-9-19)15-22(4-2)26(21)16-24(27)30-17-18-10-12-23(13-11-18)31(25,28)29;2-1(3,4)5/h5-15H,3-4,16-17H2,1-2H3,(H2,25,28,29);(H,2,3,4,5)/q+1;/p-1
InChIKeyKWQPNEMSLJNGBP-UHFFFAOYSA-M
XLogP-1.60
TPSA182.58 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500539.01
LogP ≤ 5-1.60
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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 (4-sulfamoylphenyl)methyl 2-(2,6-diethyl-4-phenylpyridin-1-ium-1-yl)acetate perchlorate?
The IUPAC name of (4-sulfamoylphenyl)methyl 2-(2,6-diethyl-4-phenylpyridin-1-ium-1-yl)acetate perchlorate (CID 10578334) is (4-sulfamoylphenyl)methyl 2-(2,6-diethyl-4-phenylpyridin-1-ium-1-yl)acetate perchlorate.
What is the SMILES notation for (4-sulfamoylphenyl)methyl 2-(2,6-diethyl-4-phenylpyridin-1-ium-1-yl)acetate perchlorate?
The canonical SMILES for (4-sulfamoylphenyl)methyl 2-(2,6-diethyl-4-phenylpyridin-1-ium-1-yl)acetate perchlorate is CCc1cc(-c2ccccc2)cc(CC)[n+]1CC(=O)OCc1ccc(S(N)(=O)=O)cc1.[O-][Cl+3]([O-])([O-])[O-].
What is the InChIKey of (4-sulfamoylphenyl)methyl 2-(2,6-diethyl-4-phenylpyridin-1-ium-1-yl)acetate perchlorate?
The InChIKey is KWQPNEMSLJNGBP-UHFFFAOYSA-M. The full InChI is InChI=1S/C24H27N2O4S.ClHO4/c1-3-21-14-20(19-8-6-5-7-9-19)15-22(4-2)26(21)16-24(27)30-17-18-10-12-23(13-11-18)31(25,28)29;2-1(3,4)5/h5-15H,3-4,16-17H2,1-2H3,(H2,25,28,29);(H,2,3,4,5)/q+1;/p-1.
What are the key properties of (4-sulfamoylphenyl)methyl 2-(2,6-diethyl-4-phenylpyridin-1-ium-1-yl)acetate perchlorate?
(4-sulfamoylphenyl)methyl 2-(2,6-diethyl-4-phenylpyridin-1-ium-1-yl)acetate perchlorate has a molecular weight of 539.01 g/mol, XLogP of -1.60, 8 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (4-sulfamoylphenyl)methyl 2-(2,6-diethyl-4-phenylpyridin-1-ium-1-yl)acetate perchlorate is sourced from PubChem (CID 10578334), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).