2-(2,6-diethyl-4-phenylpyridin-1-ium-1-yl)-N-(5-sulfamoyl-1,3,4-thiadiazol-2-yl)acetamide perchlorate

C19H22ClN5O7S2 — CID 10768593

IUPAC2-(2,6-diethyl-4-phenylpyridin-1-ium-1-yl)-N-(5-sulfamoyl-1,3,4-thiadiazol-2-yl)acetamide perchlorate
SMILESCCc1cc(-c2ccccc2)cc(CC)[n+]1CC(=O)Nc1nnc(S(N)(=O)=O)s1.[O-][Cl+3]([O-])([O-])[O-]
InChIInChI=1S/C19H21N5O3S2.ClHO4/c1-3-15-10-14(13-8-6-5-7-9-13)11-16(4-2)24(15)12-17(25)21-18-22-23-19(28-18)29(20,26)27;2-1(3,4)5/h5-11H,3-4,12H2,1-2H3,(H2-,20,21,22,25,26,27);(H,2,3,4,5)
InChIKeyLNBLERWITIILNO-UHFFFAOYSA-N
MW532.00 g/mol
LogP-2.85
Rot. Bonds7

About 2-(2,6-diethyl-4-phenylpyridin-1-ium-1-yl)-N-(5-sulfamoyl-1,3,4-thiadiazol-2-yl)acetamide perchlorate

2-(2,6-diethyl-4-phenylpyridin-1-ium-1-yl)-N-(5-sulfamoyl-1,3,4-thiadiazol-2-yl)acetamide perchlorate (PubChem CID 10768593) has the molecular formula C19H22ClN5O7S2 and a molecular weight of 532.00 g/mol. Its IUPAC name is 2-(2,6-diethyl-4-phenylpyridin-1-ium-1-yl)-N-(5-sulfamoyl-1,3,4-thiadiazol-2-yl)acetamide perchlorate.

Molecular Properties

Compound Name2-(2,6-diethyl-4-phenylpyridin-1-ium-1-yl)-N-(5-sulfamoyl-1,3,4-thiadiazol-2-yl)acetamide perchlorate
PubChem CID10768593
Molecular FormulaC19H22ClN5O7S2
Molecular Weight532.00 g/mol
Exact Mass531.06
IUPAC Name2-(2,6-diethyl-4-phenylpyridin-1-ium-1-yl)-N-(5-sulfamoyl-1,3,4-thiadiazol-2-yl)acetamide perchlorate
SMILESCCc1cc(-c2ccccc2)cc(CC)[n+]1CC(=O)Nc1nnc(S(N)(=O)=O)s1.[O-][Cl+3]([O-])([O-])[O-]
InChIInChI=1S/C19H21N5O3S2.ClHO4/c1-3-15-10-14(13-8-6-5-7-9-13)11-16(4-2)24(15)12-17(25)21-18-22-23-19(28-18)29(20,26)27;2-1(3,4)5/h5-11H,3-4,12H2,1-2H3,(H2-,20,21,22,25,26,27);(H,2,3,4,5)
InChIKeyLNBLERWITIILNO-UHFFFAOYSA-N
XLogP-2.85
TPSA211.16 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500532.00
LogP ≤ 5-2.85
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'N-acyl-2-amino-5-mercapto-1,3,4-_thiadiazole', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-(2,6-diethyl-4-phenylpyridin-1-ium-1-yl)-N-(5-sulfamoyl-1,3,4-thiadiazol-2-yl)acetamide perchlorate?
The IUPAC name of 2-(2,6-diethyl-4-phenylpyridin-1-ium-1-yl)-N-(5-sulfamoyl-1,3,4-thiadiazol-2-yl)acetamide perchlorate (CID 10768593) is 2-(2,6-diethyl-4-phenylpyridin-1-ium-1-yl)-N-(5-sulfamoyl-1,3,4-thiadiazol-2-yl)acetamide perchlorate.
What is the SMILES notation for 2-(2,6-diethyl-4-phenylpyridin-1-ium-1-yl)-N-(5-sulfamoyl-1,3,4-thiadiazol-2-yl)acetamide perchlorate?
The canonical SMILES for 2-(2,6-diethyl-4-phenylpyridin-1-ium-1-yl)-N-(5-sulfamoyl-1,3,4-thiadiazol-2-yl)acetamide perchlorate is CCc1cc(-c2ccccc2)cc(CC)[n+]1CC(=O)Nc1nnc(S(N)(=O)=O)s1.[O-][Cl+3]([O-])([O-])[O-].
What is the InChIKey of 2-(2,6-diethyl-4-phenylpyridin-1-ium-1-yl)-N-(5-sulfamoyl-1,3,4-thiadiazol-2-yl)acetamide perchlorate?
The InChIKey is LNBLERWITIILNO-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H21N5O3S2.ClHO4/c1-3-15-10-14(13-8-6-5-7-9-13)11-16(4-2)24(15)12-17(25)21-18-22-23-19(28-18)29(20,26)27;2-1(3,4)5/h5-11H,3-4,12H2,1-2H3,(H2-,20,21,22,25,26,27);(H,2,3,4,5).
What are the key properties of 2-(2,6-diethyl-4-phenylpyridin-1-ium-1-yl)-N-(5-sulfamoyl-1,3,4-thiadiazol-2-yl)acetamide perchlorate?
2-(2,6-diethyl-4-phenylpyridin-1-ium-1-yl)-N-(5-sulfamoyl-1,3,4-thiadiazol-2-yl)acetamide perchlorate has a molecular weight of 532.00 g/mol, XLogP of -2.85, 7 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2,6-diethyl-4-phenylpyridin-1-ium-1-yl)-N-(5-sulfamoyl-1,3,4-thiadiazol-2-yl)acetamide perchlorate is sourced from PubChem (CID 10768593), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).