3-[[2-[4-phenyl-2,6-di(propan-2-yl)pyridin-1-ium-1-yl]acetyl]amino]-N-(5-sulfamoyl-1,3,4-thiadiazol-2-yl)propanamide perchlorate

C24H31ClN6O8S2 — CID 10508249

About 3-[[2-[4-phenyl-2,6-di(propan-2-yl)pyridin-1-ium-1-yl]acetyl]amino]-N-(5-sulfamoyl-1,3,4-thiadiazol-2-yl)propanamide perchlorate

3-[[2-[4-phenyl-2,6-di(propan-2-yl)pyridin-1-ium-1-yl]acetyl]amino]-N-(5-sulfamoyl-1,3,4-thiadiazol-2-yl)propanamide perchlorate (PubChem CID 10508249) has the molecular formula C24H31ClN6O8S2 and a molecular weight of 631.13 g/mol. Its IUPAC name is 3-[[2-[4-phenyl-2,6-di(propan-2-yl)pyridin-1-ium-1-yl]acetyl]amino]-N-(5-sulfamoyl-1,3,4-thiadiazol-2-yl)propanamide perchlorate.

Molecular Properties

• Compound Name: 3-[[2-[4-phenyl-2,6-di(propan-2-yl)pyridin-1-ium-1-yl]acetyl]amino]-N-(5-sulfamoyl-1,3,4-thiadiazol-2-yl)propanamide perchlorate
• PubChem CID: 10508249
• Molecular Formula: C24H31ClN6O8S2
• Molecular Weight: 631.13 g/mol
• Exact Mass: 630.13
• IUPAC Name: 3-[[2-[4-phenyl-2,6-di(propan-2-yl)pyridin-1-ium-1-yl]acetyl]amino]-N-(5-sulfamoyl-1,3,4-thiadiazol-2-yl)propanamide perchlorate
• SMILES: CC(C)c1cc(-c2ccccc2)cc(C(C)C)[n+]1CC(=O)NCCC(=O)Nc1nnc(S(N)(=O)=O)s1.[O-][Cl+3]([O-])([O-])[O-]
• InChI: InChI=1S/C24H30N6O4S2.ClHO4/c1-15(2)19-12-18(17-8-6-5-7-9-17)13-20(16(3)4)30(19)14-22(32)26-11-10-21(31)27-23-28-29-24(35-23)36(25,33)34;2-1(3,4)5/h5-9,12-13,15-16H,10-11,14H2,1-4H3,(H3-,25,26,27,28,31,32,33,34);(H,2,3,4,5)
• InChIKey: FMFMNNUSNGUAQU-UHFFFAOYSA-N
• XLogP: -2.22
• TPSA: 240.26 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 11
• Rotatable Bonds: 10
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	631.13
LogP ≤ 5	-2.22
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	11

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'}

Frequently Asked Questions

What is the IUPAC name of 3-[[2-[4-phenyl-2,6-di(propan-2-yl)pyridin-1-ium-1-yl]acetyl]amino]-N-(5-sulfamoyl-1,3,4-thiadiazol-2-yl)propanamide perchlorate?

The IUPAC name of 3-[[2-[4-phenyl-2,6-di(propan-2-yl)pyridin-1-ium-1-yl]acetyl]amino]-N-(5-sulfamoyl-1,3,4-thiadiazol-2-yl)propanamide perchlorate (CID 10508249) is 3-[[2-[4-phenyl-2,6-di(propan-2-yl)pyridin-1-ium-1-yl]acetyl]amino]-N-(5-sulfamoyl-1,3,4-thiadiazol-2-yl)propanamide perchlorate.

What is the SMILES notation for 3-[[2-[4-phenyl-2,6-di(propan-2-yl)pyridin-1-ium-1-yl]acetyl]amino]-N-(5-sulfamoyl-1,3,4-thiadiazol-2-yl)propanamide perchlorate?

The canonical SMILES for 3-[[2-[4-phenyl-2,6-di(propan-2-yl)pyridin-1-ium-1-yl]acetyl]amino]-N-(5-sulfamoyl-1,3,4-thiadiazol-2-yl)propanamide perchlorate is CC(C)c1cc(-c2ccccc2)cc(C(C)C)[n+]1CC(=O)NCCC(=O)Nc1nnc(S(N)(=O)=O)s1.[O-][Cl+3]([O-])([O-])[O-].

What is the InChIKey of 3-[[2-[4-phenyl-2,6-di(propan-2-yl)pyridin-1-ium-1-yl]acetyl]amino]-N-(5-sulfamoyl-1,3,4-thiadiazol-2-yl)propanamide perchlorate?

The InChIKey is FMFMNNUSNGUAQU-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H30N6O4S2.ClHO4/c1-15(2)19-12-18(17-8-6-5-7-9-17)13-20(16(3)4)30(19)14-22(32)26-11-10-21(31)27-23-28-29-24(35-23)36(25,33)34;2-1(3,4)5/h5-9,12-13,15-16H,10-11,14H2,1-4H3,(H3-,25,26,27,28,31,32,33,34);(H,2,3,4,5).

What are the key properties of 3-[[2-[4-phenyl-2,6-di(propan-2-yl)pyridin-1-ium-1-yl]acetyl]amino]-N-(5-sulfamoyl-1,3,4-thiadiazol-2-yl)propanamide perchlorate?

3-[[2-[4-phenyl-2,6-di(propan-2-yl)pyridin-1-ium-1-yl]acetyl]amino]-N-(5-sulfamoyl-1,3,4-thiadiazol-2-yl)propanamide perchlorate has a molecular weight of 631.13 g/mol, XLogP of -2.22, 10 rotatable bonds, 3 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[[2-[4-phenyl-2,6-di(propan-2-yl)pyridin-1-ium-1-yl]acetyl]amino]-N-(5-sulfamoyl-1,3,4-thiadiazol-2-yl)propanamide perchlorate is sourced from PubChem (CID 10508249), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).