5-(2-bromo-4,5-dimethoxyphenyl)-N,4-diphenyl-1,3,4-thiadiazol-4-ium-2-amine chloride

C22H19BrClN3O2S — CID 24792215

About 5-(2-bromo-4,5-dimethoxyphenyl)-N,4-diphenyl-1,3,4-thiadiazol-4-ium-2-amine chloride

5-(2-bromo-4,5-dimethoxyphenyl)-N,4-diphenyl-1,3,4-thiadiazol-4-ium-2-amine chloride (PubChem CID 24792215) has the molecular formula C22H19BrClN3O2S and a molecular weight of 504.84 g/mol. Its IUPAC name is 5-(2-bromo-4,5-dimethoxyphenyl)-N,4-diphenyl-1,3,4-thiadiazol-4-ium-2-amine chloride.

Molecular Properties

• Compound Name: 5-(2-bromo-4,5-dimethoxyphenyl)-N,4-diphenyl-1,3,4-thiadiazol-4-ium-2-amine chloride
• PubChem CID: 24792215
• Molecular Formula: C22H19BrClN3O2S
• Molecular Weight: 504.84 g/mol
• Exact Mass: 503.01
• IUPAC Name: 5-(2-bromo-4,5-dimethoxyphenyl)-N,4-diphenyl-1,3,4-thiadiazol-4-ium-2-amine chloride
• SMILES: COc1cc(Br)c(-c2sc(Nc3ccccc3)n[n+]2-c2ccccc2)cc1OC.[Cl-]
• InChI: InChI=1S/C22H19BrN3O2S.ClH/c1-27-19-13-17(18(23)14-20(19)28-2)21-26(16-11-7-4-8-12-16)25-22(29-21)24-15-9-5-3-6-10-15;/h3-14H,1-2H3,(H,24,25);1H/q+1;/p-1
• InChIKey: XABMMVVDKZSCSQ-UHFFFAOYSA-M
• XLogP: 2.61
• TPSA: 47.26 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 6
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	504.84
LogP ≤ 5	2.61
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 5-(2-bromo-4,5-dimethoxyphenyl)-N,4-diphenyl-1,3,4-thiadiazol-4-ium-2-amine chloride?

The IUPAC name of 5-(2-bromo-4,5-dimethoxyphenyl)-N,4-diphenyl-1,3,4-thiadiazol-4-ium-2-amine chloride (CID 24792215) is 5-(2-bromo-4,5-dimethoxyphenyl)-N,4-diphenyl-1,3,4-thiadiazol-4-ium-2-amine chloride.

What is the SMILES notation for 5-(2-bromo-4,5-dimethoxyphenyl)-N,4-diphenyl-1,3,4-thiadiazol-4-ium-2-amine chloride?

The canonical SMILES for 5-(2-bromo-4,5-dimethoxyphenyl)-N,4-diphenyl-1,3,4-thiadiazol-4-ium-2-amine chloride is COc1cc(Br)c(-c2sc(Nc3ccccc3)n[n+]2-c2ccccc2)cc1OC.[Cl-].

What is the InChIKey of 5-(2-bromo-4,5-dimethoxyphenyl)-N,4-diphenyl-1,3,4-thiadiazol-4-ium-2-amine chloride?

The InChIKey is XABMMVVDKZSCSQ-UHFFFAOYSA-M. The full InChI is InChI=1S/C22H19BrN3O2S.ClH/c1-27-19-13-17(18(23)14-20(19)28-2)21-26(16-11-7-4-8-12-16)25-22(29-21)24-15-9-5-3-6-10-15;/h3-14H,1-2H3,(H,24,25);1H/q+1;/p-1.

What are the key properties of 5-(2-bromo-4,5-dimethoxyphenyl)-N,4-diphenyl-1,3,4-thiadiazol-4-ium-2-amine chloride?

5-(2-bromo-4,5-dimethoxyphenyl)-N,4-diphenyl-1,3,4-thiadiazol-4-ium-2-amine chloride has a molecular weight of 504.84 g/mol, XLogP of 2.61, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 5-(2-bromo-4,5-dimethoxyphenyl)-N,4-diphenyl-1,3,4-thiadiazol-4-ium-2-amine chloride is sourced from PubChem (CID 24792215), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).