5-[[4-(2,6-diethyl-4-phenylpyridin-1-ium-1-yl)phenyl]sulfonylamino]-1,3,4-thiadiazole-2-sulfonamide chlorate

C23H24ClN5O7S3 — CID 24996180

About 5-[[4-(2,6-diethyl-4-phenylpyridin-1-ium-1-yl)phenyl]sulfonylamino]-1,3,4-thiadiazole-2-sulfonamide chlorate

5-[[4-(2,6-diethyl-4-phenylpyridin-1-ium-1-yl)phenyl]sulfonylamino]-1,3,4-thiadiazole-2-sulfonamide chlorate (PubChem CID 24996180) has the molecular formula C23H24ClN5O7S3 and a molecular weight of 614.13 g/mol. Its IUPAC name is 5-[[4-(2,6-diethyl-4-phenylpyridin-1-ium-1-yl)phenyl]sulfonylamino]-1,3,4-thiadiazole-2-sulfonamide chlorate.

Molecular Properties

• Compound Name: 5-[[4-(2,6-diethyl-4-phenylpyridin-1-ium-1-yl)phenyl]sulfonylamino]-1,3,4-thiadiazole-2-sulfonamide chlorate
• PubChem CID: 24996180
• Molecular Formula: C23H24ClN5O7S3
• Molecular Weight: 614.13 g/mol
• Exact Mass: 613.05
• IUPAC Name: 5-[[4-(2,6-diethyl-4-phenylpyridin-1-ium-1-yl)phenyl]sulfonylamino]-1,3,4-thiadiazole-2-sulfonamide chlorate
• SMILES: CCc1cc(-c2ccccc2)cc(CC)[n+]1-c1ccc(S(=O)(=O)Nc2nnc(S(N)(=O)=O)s2)cc1.[O-][Cl+2]([O-])[O-]
• InChI: InChI=1S/C23H24N5O4S3.ClO3/c1-3-18-14-17(16-8-6-5-7-9-16)15-19(4-2)28(18)20-10-12-21(13-11-20)35(31,32)27-22-25-26-23(33-22)34(24,29)30;2-1(3)4/h5-15H,3-4H2,1-2H3,(H,25,27)(H2,24,29,30);/q+1;-1
• InChIKey: DEKNPUKFPYHYST-UHFFFAOYSA-N
• XLogP: -0.51
• TPSA: 205.17 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 10
• Rotatable Bonds: 8
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	614.13
LogP ≤ 5	-0.51
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 5-[[4-(2,6-diethyl-4-phenylpyridin-1-ium-1-yl)phenyl]sulfonylamino]-1,3,4-thiadiazole-2-sulfonamide chlorate?

The IUPAC name of 5-[[4-(2,6-diethyl-4-phenylpyridin-1-ium-1-yl)phenyl]sulfonylamino]-1,3,4-thiadiazole-2-sulfonamide chlorate (CID 24996180) is 5-[[4-(2,6-diethyl-4-phenylpyridin-1-ium-1-yl)phenyl]sulfonylamino]-1,3,4-thiadiazole-2-sulfonamide chlorate.

What is the SMILES notation for 5-[[4-(2,6-diethyl-4-phenylpyridin-1-ium-1-yl)phenyl]sulfonylamino]-1,3,4-thiadiazole-2-sulfonamide chlorate?

The canonical SMILES for 5-[[4-(2,6-diethyl-4-phenylpyridin-1-ium-1-yl)phenyl]sulfonylamino]-1,3,4-thiadiazole-2-sulfonamide chlorate is CCc1cc(-c2ccccc2)cc(CC)[n+]1-c1ccc(S(=O)(=O)Nc2nnc(S(N)(=O)=O)s2)cc1.[O-][Cl+2]([O-])[O-].

What is the InChIKey of 5-[[4-(2,6-diethyl-4-phenylpyridin-1-ium-1-yl)phenyl]sulfonylamino]-1,3,4-thiadiazole-2-sulfonamide chlorate?

The InChIKey is DEKNPUKFPYHYST-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H24N5O4S3.ClO3/c1-3-18-14-17(16-8-6-5-7-9-16)15-19(4-2)28(18)20-10-12-21(13-11-20)35(31,32)27-22-25-26-23(33-22)34(24,29)30;2-1(3)4/h5-15H,3-4H2,1-2H3,(H,25,27)(H2,24,29,30);/q+1;-1.

What are the key properties of 5-[[4-(2,6-diethyl-4-phenylpyridin-1-ium-1-yl)phenyl]sulfonylamino]-1,3,4-thiadiazole-2-sulfonamide chlorate?

5-[[4-(2,6-diethyl-4-phenylpyridin-1-ium-1-yl)phenyl]sulfonylamino]-1,3,4-thiadiazole-2-sulfonamide chlorate has a molecular weight of 614.13 g/mol, XLogP of -0.51, 8 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[[4-(2,6-diethyl-4-phenylpyridin-1-ium-1-yl)phenyl]sulfonylamino]-1,3,4-thiadiazole-2-sulfonamide chlorate is sourced from PubChem (CID 24996180), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).