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

C22H23ClN2O8S — CID 10815580

IUPAC(4-sulfamoylphenyl)methyl 2-(2,6-dimethyl-4-phenylpyridin-1-ium-1-yl)acetate perchlorate
SMILESCc1cc(-c2ccccc2)cc(C)[n+]1CC(=O)OCc1ccc(S(N)(=O)=O)cc1.[O-][Cl+3]([O-])([O-])[O-]
InChIInChI=1S/C22H23N2O4S.ClHO4/c1-16-12-20(19-6-4-3-5-7-19)13-17(2)24(16)14-22(25)28-15-18-8-10-21(11-9-18)29(23,26)27;2-1(3,4)5/h3-13H,14-15H2,1-2H3,(H2,23,26,27);(H,2,3,4,5)/q+1;/p-1
InChIKeyIYDOTYRIXUGQIJ-UHFFFAOYSA-M
MW510.95 g/mol
LogP-2.11
Rot. Bonds6

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

(4-sulfamoylphenyl)methyl 2-(2,6-dimethyl-4-phenylpyridin-1-ium-1-yl)acetate perchlorate (PubChem CID 10815580) has the molecular formula C22H23ClN2O8S and a molecular weight of 510.95 g/mol. Its IUPAC name is (4-sulfamoylphenyl)methyl 2-(2,6-dimethyl-4-phenylpyridin-1-ium-1-yl)acetate perchlorate.

Molecular Properties

Compound Name(4-sulfamoylphenyl)methyl 2-(2,6-dimethyl-4-phenylpyridin-1-ium-1-yl)acetate perchlorate
PubChem CID10815580
Molecular FormulaC22H23ClN2O8S
Molecular Weight510.95 g/mol
Exact Mass510.09
IUPAC Name(4-sulfamoylphenyl)methyl 2-(2,6-dimethyl-4-phenylpyridin-1-ium-1-yl)acetate perchlorate
SMILESCc1cc(-c2ccccc2)cc(C)[n+]1CC(=O)OCc1ccc(S(N)(=O)=O)cc1.[O-][Cl+3]([O-])([O-])[O-]
InChIInChI=1S/C22H23N2O4S.ClHO4/c1-16-12-20(19-6-4-3-5-7-19)13-17(2)24(16)14-22(25)28-15-18-8-10-21(11-9-18)29(23,26)27;2-1(3,4)5/h3-13H,14-15H2,1-2H3,(H2,23,26,27);(H,2,3,4,5)/q+1;/p-1
InChIKeyIYDOTYRIXUGQIJ-UHFFFAOYSA-M
XLogP-2.11
TPSA182.58 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500510.95
LogP ≤ 5-2.11
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-dimethyl-4-phenylpyridin-1-ium-1-yl)acetate perchlorate?
The IUPAC name of (4-sulfamoylphenyl)methyl 2-(2,6-dimethyl-4-phenylpyridin-1-ium-1-yl)acetate perchlorate (CID 10815580) is (4-sulfamoylphenyl)methyl 2-(2,6-dimethyl-4-phenylpyridin-1-ium-1-yl)acetate perchlorate.
What is the SMILES notation for (4-sulfamoylphenyl)methyl 2-(2,6-dimethyl-4-phenylpyridin-1-ium-1-yl)acetate perchlorate?
The canonical SMILES for (4-sulfamoylphenyl)methyl 2-(2,6-dimethyl-4-phenylpyridin-1-ium-1-yl)acetate perchlorate is Cc1cc(-c2ccccc2)cc(C)[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-dimethyl-4-phenylpyridin-1-ium-1-yl)acetate perchlorate?
The InChIKey is IYDOTYRIXUGQIJ-UHFFFAOYSA-M. The full InChI is InChI=1S/C22H23N2O4S.ClHO4/c1-16-12-20(19-6-4-3-5-7-19)13-17(2)24(16)14-22(25)28-15-18-8-10-21(11-9-18)29(23,26)27;2-1(3,4)5/h3-13H,14-15H2,1-2H3,(H2,23,26,27);(H,2,3,4,5)/q+1;/p-1.
What are the key properties of (4-sulfamoylphenyl)methyl 2-(2,6-dimethyl-4-phenylpyridin-1-ium-1-yl)acetate perchlorate?
(4-sulfamoylphenyl)methyl 2-(2,6-dimethyl-4-phenylpyridin-1-ium-1-yl)acetate perchlorate has a molecular weight of 510.95 g/mol, XLogP of -2.11, 6 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-dimethyl-4-phenylpyridin-1-ium-1-yl)acetate perchlorate is sourced from PubChem (CID 10815580), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).