(4-sulfamoylphenyl)methyl 2-[4-phenyl-2,6-di(propan-2-yl)pyridin-1-ium-1-yl]acetate perchlorate

C26H31ClN2O8S — CID 10698231

About (4-sulfamoylphenyl)methyl 2-[4-phenyl-2,6-di(propan-2-yl)pyridin-1-ium-1-yl]acetate perchlorate

(4-sulfamoylphenyl)methyl 2-[4-phenyl-2,6-di(propan-2-yl)pyridin-1-ium-1-yl]acetate perchlorate (PubChem CID 10698231) has the molecular formula C26H31ClN2O8S and a molecular weight of 567.06 g/mol. Its IUPAC name is (4-sulfamoylphenyl)methyl 2-[4-phenyl-2,6-di(propan-2-yl)pyridin-1-ium-1-yl]acetate perchlorate.

Molecular Properties

• Compound Name: (4-sulfamoylphenyl)methyl 2-[4-phenyl-2,6-di(propan-2-yl)pyridin-1-ium-1-yl]acetate perchlorate
• PubChem CID: 10698231
• Molecular Formula: C26H31ClN2O8S
• Molecular Weight: 567.06 g/mol
• Exact Mass: 566.15
• IUPAC Name: (4-sulfamoylphenyl)methyl 2-[4-phenyl-2,6-di(propan-2-yl)pyridin-1-ium-1-yl]acetate perchlorate
• SMILES: CC(C)c1cc(-c2ccccc2)cc(C(C)C)[n+]1CC(=O)OCc1ccc(S(N)(=O)=O)cc1.[O-][Cl+3]([O-])([O-])[O-]
• InChI: InChI=1S/C26H31N2O4S.ClHO4/c1-18(2)24-14-22(21-8-6-5-7-9-21)15-25(19(3)4)28(24)16-26(29)32-17-20-10-12-23(13-11-20)33(27,30)31;2-1(3,4)5/h5-15,18-19H,16-17H2,1-4H3,(H2,27,30,31);(H,2,3,4,5)/q+1;/p-1
• InChIKey: GYXQWJFNXPWKOB-UHFFFAOYSA-M
• XLogP: -0.48
• TPSA: 182.58 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 8
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	567.06
LogP ≤ 5	-0.48
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (4-sulfamoylphenyl)methyl 2-[4-phenyl-2,6-di(propan-2-yl)pyridin-1-ium-1-yl]acetate perchlorate?

The IUPAC name of (4-sulfamoylphenyl)methyl 2-[4-phenyl-2,6-di(propan-2-yl)pyridin-1-ium-1-yl]acetate perchlorate (CID 10698231) is (4-sulfamoylphenyl)methyl 2-[4-phenyl-2,6-di(propan-2-yl)pyridin-1-ium-1-yl]acetate perchlorate.

What is the SMILES notation for (4-sulfamoylphenyl)methyl 2-[4-phenyl-2,6-di(propan-2-yl)pyridin-1-ium-1-yl]acetate perchlorate?

The canonical SMILES for (4-sulfamoylphenyl)methyl 2-[4-phenyl-2,6-di(propan-2-yl)pyridin-1-ium-1-yl]acetate perchlorate is CC(C)c1cc(-c2ccccc2)cc(C(C)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-[4-phenyl-2,6-di(propan-2-yl)pyridin-1-ium-1-yl]acetate perchlorate?

The InChIKey is GYXQWJFNXPWKOB-UHFFFAOYSA-M. The full InChI is InChI=1S/C26H31N2O4S.ClHO4/c1-18(2)24-14-22(21-8-6-5-7-9-21)15-25(19(3)4)28(24)16-26(29)32-17-20-10-12-23(13-11-20)33(27,30)31;2-1(3,4)5/h5-15,18-19H,16-17H2,1-4H3,(H2,27,30,31);(H,2,3,4,5)/q+1;/p-1.

What are the key properties of (4-sulfamoylphenyl)methyl 2-[4-phenyl-2,6-di(propan-2-yl)pyridin-1-ium-1-yl]acetate perchlorate?

(4-sulfamoylphenyl)methyl 2-[4-phenyl-2,6-di(propan-2-yl)pyridin-1-ium-1-yl]acetate perchlorate has a molecular weight of 567.06 g/mol, XLogP of -0.48, 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-[4-phenyl-2,6-di(propan-2-yl)pyridin-1-ium-1-yl]acetate perchlorate is sourced from PubChem (CID 10698231), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).