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

C20H24ClN5O7S2 — CID 10721281

IUPAC2-(2,6-diethyl-4-phenylpyridin-1-ium-1-yl)-N-(3-methyl-5-sulfamoyl-1,3,4-thiadiazol-2-ylidene)acetamide perchlorate
SMILESCCc1cc(-c2ccccc2)cc(CC)[n+]1CC(=O)/N=c1\sc(S(N)(=O)=O)nn1C.[O-][Cl+3]([O-])([O-])[O-]
InChIInChI=1S/C20H24N5O3S2.ClHO4/c1-4-16-11-15(14-9-7-6-8-10-14)12-17(5-2)25(16)13-18(26)22-19-24(3)23-20(29-19)30(21,27)28;2-1(3,4)5/h6-12H,4-5,13H2,1-3H3,(H2,21,27,28);(H,2,3,4,5)/q+1;/p-1/b22-19-;
InChIKeyKHJJMYZAMDAPSP-GXTSIBQPSA-M
MW546.03 g/mol
LogP-3.42
Rot. Bonds6

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

2-(2,6-diethyl-4-phenylpyridin-1-ium-1-yl)-N-(3-methyl-5-sulfamoyl-1,3,4-thiadiazol-2-ylidene)acetamide perchlorate (PubChem CID 10721281) has the molecular formula C20H24ClN5O7S2 and a molecular weight of 546.03 g/mol. Its IUPAC name is 2-(2,6-diethyl-4-phenylpyridin-1-ium-1-yl)-N-(3-methyl-5-sulfamoyl-1,3,4-thiadiazol-2-ylidene)acetamide perchlorate.

Molecular Properties

Compound Name2-(2,6-diethyl-4-phenylpyridin-1-ium-1-yl)-N-(3-methyl-5-sulfamoyl-1,3,4-thiadiazol-2-ylidene)acetamide perchlorate
PubChem CID10721281
Molecular FormulaC20H24ClN5O7S2
Molecular Weight546.03 g/mol
Exact Mass545.08
IUPAC Name2-(2,6-diethyl-4-phenylpyridin-1-ium-1-yl)-N-(3-methyl-5-sulfamoyl-1,3,4-thiadiazol-2-ylidene)acetamide perchlorate
SMILESCCc1cc(-c2ccccc2)cc(CC)[n+]1CC(=O)/N=c1\sc(S(N)(=O)=O)nn1C.[O-][Cl+3]([O-])([O-])[O-]
InChIInChI=1S/C20H24N5O3S2.ClHO4/c1-4-16-11-15(14-9-7-6-8-10-14)12-17(5-2)25(16)13-18(26)22-19-24(3)23-20(29-19)30(21,27)28;2-1(3,4)5/h6-12H,4-5,13H2,1-3H3,(H2,21,27,28);(H,2,3,4,5)/q+1;/p-1/b22-19-;
InChIKeyKHJJMYZAMDAPSP-GXTSIBQPSA-M
XLogP-3.42
TPSA203.53 Ų
H-Bond Donors1
H-Bond Acceptors10
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500546.03
LogP ≤ 5-3.42
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1010

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 2-(2,6-diethyl-4-phenylpyridin-1-ium-1-yl)-N-(3-methyl-5-sulfamoyl-1,3,4-thiadiazol-2-ylidene)acetamide perchlorate?
The IUPAC name of 2-(2,6-diethyl-4-phenylpyridin-1-ium-1-yl)-N-(3-methyl-5-sulfamoyl-1,3,4-thiadiazol-2-ylidene)acetamide perchlorate (CID 10721281) is 2-(2,6-diethyl-4-phenylpyridin-1-ium-1-yl)-N-(3-methyl-5-sulfamoyl-1,3,4-thiadiazol-2-ylidene)acetamide perchlorate.
What is the SMILES notation for 2-(2,6-diethyl-4-phenylpyridin-1-ium-1-yl)-N-(3-methyl-5-sulfamoyl-1,3,4-thiadiazol-2-ylidene)acetamide perchlorate?
The canonical SMILES for 2-(2,6-diethyl-4-phenylpyridin-1-ium-1-yl)-N-(3-methyl-5-sulfamoyl-1,3,4-thiadiazol-2-ylidene)acetamide perchlorate is CCc1cc(-c2ccccc2)cc(CC)[n+]1CC(=O)/N=c1\sc(S(N)(=O)=O)nn1C.[O-][Cl+3]([O-])([O-])[O-].
What is the InChIKey of 2-(2,6-diethyl-4-phenylpyridin-1-ium-1-yl)-N-(3-methyl-5-sulfamoyl-1,3,4-thiadiazol-2-ylidene)acetamide perchlorate?
The InChIKey is KHJJMYZAMDAPSP-GXTSIBQPSA-M. The full InChI is InChI=1S/C20H24N5O3S2.ClHO4/c1-4-16-11-15(14-9-7-6-8-10-14)12-17(5-2)25(16)13-18(26)22-19-24(3)23-20(29-19)30(21,27)28;2-1(3,4)5/h6-12H,4-5,13H2,1-3H3,(H2,21,27,28);(H,2,3,4,5)/q+1;/p-1/b22-19-;.
What are the key properties of 2-(2,6-diethyl-4-phenylpyridin-1-ium-1-yl)-N-(3-methyl-5-sulfamoyl-1,3,4-thiadiazol-2-ylidene)acetamide perchlorate?
2-(2,6-diethyl-4-phenylpyridin-1-ium-1-yl)-N-(3-methyl-5-sulfamoyl-1,3,4-thiadiazol-2-ylidene)acetamide perchlorate has a molecular weight of 546.03 g/mol, XLogP of -3.42, 6 rotatable bonds, 1 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-(3-methyl-5-sulfamoyl-1,3,4-thiadiazol-2-ylidene)acetamide perchlorate is sourced from PubChem (CID 10721281), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).