2-[(2-sulfamoyl-1,3-benzothiazol-6-yl)oxy]ethyl 2-(2,6-diethyl-4-phenylpyridin-1-ium-1-yl)acetate perchlorate

C26H28ClN3O9S2 — CID 10699169

About 2-[(2-sulfamoyl-1,3-benzothiazol-6-yl)oxy]ethyl 2-(2,6-diethyl-4-phenylpyridin-1-ium-1-yl)acetate perchlorate

2-[(2-sulfamoyl-1,3-benzothiazol-6-yl)oxy]ethyl 2-(2,6-diethyl-4-phenylpyridin-1-ium-1-yl)acetate perchlorate (PubChem CID 10699169) has the molecular formula C26H28ClN3O9S2 and a molecular weight of 626.11 g/mol. Its IUPAC name is 2-[(2-sulfamoyl-1,3-benzothiazol-6-yl)oxy]ethyl 2-(2,6-diethyl-4-phenylpyridin-1-ium-1-yl)acetate perchlorate.

Molecular Properties

• Compound Name: 2-[(2-sulfamoyl-1,3-benzothiazol-6-yl)oxy]ethyl 2-(2,6-diethyl-4-phenylpyridin-1-ium-1-yl)acetate perchlorate
• PubChem CID: 10699169
• Molecular Formula: C26H28ClN3O9S2
• Molecular Weight: 626.11 g/mol
• Exact Mass: 625.10
• IUPAC Name: 2-[(2-sulfamoyl-1,3-benzothiazol-6-yl)oxy]ethyl 2-(2,6-diethyl-4-phenylpyridin-1-ium-1-yl)acetate perchlorate
• SMILES: CCc1cc(-c2ccccc2)cc(CC)[n+]1CC(=O)OCCOc1ccc2nc(S(N)(=O)=O)sc2c1.[O-][Cl+3]([O-])([O-])[O-]
• InChI: InChI=1S/C26H28N3O5S2.ClHO4/c1-3-20-14-19(18-8-6-5-7-9-18)15-21(4-2)29(20)17-25(30)34-13-12-33-22-10-11-23-24(16-22)35-26(28-23)36(27,31)32;2-1(3,4)5/h5-11,14-16H,3-4,12-13,17H2,1-2H3,(H2,27,31,32);(H,2,3,4,5)/q+1;/p-1
• InChIKey: JCGFMDYUWUGHIA-UHFFFAOYSA-M
• XLogP: -1.11
• TPSA: 204.70 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 11
• Rotatable Bonds: 10
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	626.11
LogP ≤ 5	-1.11
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-[(2-sulfamoyl-1,3-benzothiazol-6-yl)oxy]ethyl 2-(2,6-diethyl-4-phenylpyridin-1-ium-1-yl)acetate perchlorate?

The IUPAC name of 2-[(2-sulfamoyl-1,3-benzothiazol-6-yl)oxy]ethyl 2-(2,6-diethyl-4-phenylpyridin-1-ium-1-yl)acetate perchlorate (CID 10699169) is 2-[(2-sulfamoyl-1,3-benzothiazol-6-yl)oxy]ethyl 2-(2,6-diethyl-4-phenylpyridin-1-ium-1-yl)acetate perchlorate.

What is the SMILES notation for 2-[(2-sulfamoyl-1,3-benzothiazol-6-yl)oxy]ethyl 2-(2,6-diethyl-4-phenylpyridin-1-ium-1-yl)acetate perchlorate?

The canonical SMILES for 2-[(2-sulfamoyl-1,3-benzothiazol-6-yl)oxy]ethyl 2-(2,6-diethyl-4-phenylpyridin-1-ium-1-yl)acetate perchlorate is CCc1cc(-c2ccccc2)cc(CC)[n+]1CC(=O)OCCOc1ccc2nc(S(N)(=O)=O)sc2c1.[O-][Cl+3]([O-])([O-])[O-].

What is the InChIKey of 2-[(2-sulfamoyl-1,3-benzothiazol-6-yl)oxy]ethyl 2-(2,6-diethyl-4-phenylpyridin-1-ium-1-yl)acetate perchlorate?

The InChIKey is JCGFMDYUWUGHIA-UHFFFAOYSA-M. The full InChI is InChI=1S/C26H28N3O5S2.ClHO4/c1-3-20-14-19(18-8-6-5-7-9-18)15-21(4-2)29(20)17-25(30)34-13-12-33-22-10-11-23-24(16-22)35-26(28-23)36(27,31)32;2-1(3,4)5/h5-11,14-16H,3-4,12-13,17H2,1-2H3,(H2,27,31,32);(H,2,3,4,5)/q+1;/p-1.

What are the key properties of 2-[(2-sulfamoyl-1,3-benzothiazol-6-yl)oxy]ethyl 2-(2,6-diethyl-4-phenylpyridin-1-ium-1-yl)acetate perchlorate?

2-[(2-sulfamoyl-1,3-benzothiazol-6-yl)oxy]ethyl 2-(2,6-diethyl-4-phenylpyridin-1-ium-1-yl)acetate perchlorate has a molecular weight of 626.11 g/mol, XLogP of -1.11, 10 rotatable bonds, 1 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[(2-sulfamoyl-1,3-benzothiazol-6-yl)oxy]ethyl 2-(2,6-diethyl-4-phenylpyridin-1-ium-1-yl)acetate perchlorate is sourced from PubChem (CID 10699169), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).