5-[3-(2,4,6-triphenylpyridin-1-ium-1-yl)propyl]-1,3,4-thiadiazol-2-amine perchlorate

C28H25ClN4O4S — CID 10506838

About 5-[3-(2,4,6-triphenylpyridin-1-ium-1-yl)propyl]-1,3,4-thiadiazol-2-amine perchlorate

5-[3-(2,4,6-triphenylpyridin-1-ium-1-yl)propyl]-1,3,4-thiadiazol-2-amine perchlorate (PubChem CID 10506838) has the molecular formula C28H25ClN4O4S and a molecular weight of 549.05 g/mol. Its IUPAC name is 5-[3-(2,4,6-triphenylpyridin-1-ium-1-yl)propyl]-1,3,4-thiadiazol-2-amine perchlorate.

Molecular Properties

• Compound Name: 5-[3-(2,4,6-triphenylpyridin-1-ium-1-yl)propyl]-1,3,4-thiadiazol-2-amine perchlorate
• PubChem CID: 10506838
• Molecular Formula: C28H25ClN4O4S
• Molecular Weight: 549.05 g/mol
• Exact Mass: 548.13
• IUPAC Name: 5-[3-(2,4,6-triphenylpyridin-1-ium-1-yl)propyl]-1,3,4-thiadiazol-2-amine perchlorate
• SMILES: Nc1nnc(CCC[n+]2c(-c3ccccc3)cc(-c3ccccc3)cc2-c2ccccc2)s1.[O-][Cl+3]([O-])([O-])[O-]
• InChI: InChI=1S/C28H25N4S.ClHO4/c29-28-31-30-27(33-28)17-10-18-32-25(22-13-6-2-7-14-22)19-24(21-11-4-1-5-12-21)20-26(32)23-15-8-3-9-16-23;2-1(3,4)5/h1-9,11-16,19-20H,10,17-18H2,(H2,29,31);(H,2,3,4,5)/q+1;/p-1
• InChIKey: BZQBLUSIZICEAD-UHFFFAOYSA-M
• XLogP: 1.29
• TPSA: 147.92 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 7
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	549.05
LogP ≤ 5	1.29
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 5-[3-(2,4,6-triphenylpyridin-1-ium-1-yl)propyl]-1,3,4-thiadiazol-2-amine perchlorate?

The IUPAC name of 5-[3-(2,4,6-triphenylpyridin-1-ium-1-yl)propyl]-1,3,4-thiadiazol-2-amine perchlorate (CID 10506838) is 5-[3-(2,4,6-triphenylpyridin-1-ium-1-yl)propyl]-1,3,4-thiadiazol-2-amine perchlorate.

What is the SMILES notation for 5-[3-(2,4,6-triphenylpyridin-1-ium-1-yl)propyl]-1,3,4-thiadiazol-2-amine perchlorate?

The canonical SMILES for 5-[3-(2,4,6-triphenylpyridin-1-ium-1-yl)propyl]-1,3,4-thiadiazol-2-amine perchlorate is Nc1nnc(CCC[n+]2c(-c3ccccc3)cc(-c3ccccc3)cc2-c2ccccc2)s1.[O-][Cl+3]([O-])([O-])[O-].

What is the InChIKey of 5-[3-(2,4,6-triphenylpyridin-1-ium-1-yl)propyl]-1,3,4-thiadiazol-2-amine perchlorate?

The InChIKey is BZQBLUSIZICEAD-UHFFFAOYSA-M. The full InChI is InChI=1S/C28H25N4S.ClHO4/c29-28-31-30-27(33-28)17-10-18-32-25(22-13-6-2-7-14-22)19-24(21-11-4-1-5-12-21)20-26(32)23-15-8-3-9-16-23;2-1(3,4)5/h1-9,11-16,19-20H,10,17-18H2,(H2,29,31);(H,2,3,4,5)/q+1;/p-1.

What are the key properties of 5-[3-(2,4,6-triphenylpyridin-1-ium-1-yl)propyl]-1,3,4-thiadiazol-2-amine perchlorate?

5-[3-(2,4,6-triphenylpyridin-1-ium-1-yl)propyl]-1,3,4-thiadiazol-2-amine perchlorate has a molecular weight of 549.05 g/mol, XLogP of 1.29, 7 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[3-(2,4,6-triphenylpyridin-1-ium-1-yl)propyl]-1,3,4-thiadiazol-2-amine perchlorate is sourced from PubChem (CID 10506838), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).