5-anthracen-9-yl-N-(2-methoxy-5-methylphenyl)-4-methyl-1,3,4-thiadiazol-4-ium-2-amine chloride

C25H22ClN3OS — CID 24789692

About 5-anthracen-9-yl-N-(2-methoxy-5-methylphenyl)-4-methyl-1,3,4-thiadiazol-4-ium-2-amine chloride

5-anthracen-9-yl-N-(2-methoxy-5-methylphenyl)-4-methyl-1,3,4-thiadiazol-4-ium-2-amine chloride (PubChem CID 24789692) has the molecular formula C25H22ClN3OS and a molecular weight of 447.99 g/mol. Its IUPAC name is 5-anthracen-9-yl-N-(2-methoxy-5-methylphenyl)-4-methyl-1,3,4-thiadiazol-4-ium-2-amine chloride.

Molecular Properties

• Compound Name: 5-anthracen-9-yl-N-(2-methoxy-5-methylphenyl)-4-methyl-1,3,4-thiadiazol-4-ium-2-amine chloride
• PubChem CID: 24789692
• Molecular Formula: C25H22ClN3OS
• Molecular Weight: 447.99 g/mol
• Exact Mass: 447.12
• IUPAC Name: 5-anthracen-9-yl-N-(2-methoxy-5-methylphenyl)-4-methyl-1,3,4-thiadiazol-4-ium-2-amine chloride
• SMILES: COc1ccc(C)cc1Nc1n[n+](C)c(-c2c3ccccc3cc3ccccc23)s1.[Cl-]
• InChI: InChI=1S/C25H22N3OS.ClH/c1-16-12-13-22(29-3)21(14-16)26-25-27-28(2)24(30-25)23-19-10-6-4-8-17(19)15-18-9-5-7-11-20(18)23;/h4-15H,1-3H3,(H,26,27);1H/q+1;/p-1
• InChIKey: XHDAWLZSHFBFCF-UHFFFAOYSA-M
• XLogP: 3.01
• TPSA: 38.03 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 4
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	447.99
LogP ≤ 5	3.01
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Polycyclic_aromatic_hydrocarbon_2', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 5-anthracen-9-yl-N-(2-methoxy-5-methylphenyl)-4-methyl-1,3,4-thiadiazol-4-ium-2-amine chloride?

The IUPAC name of 5-anthracen-9-yl-N-(2-methoxy-5-methylphenyl)-4-methyl-1,3,4-thiadiazol-4-ium-2-amine chloride (CID 24789692) is 5-anthracen-9-yl-N-(2-methoxy-5-methylphenyl)-4-methyl-1,3,4-thiadiazol-4-ium-2-amine chloride.

What is the SMILES notation for 5-anthracen-9-yl-N-(2-methoxy-5-methylphenyl)-4-methyl-1,3,4-thiadiazol-4-ium-2-amine chloride?

The canonical SMILES for 5-anthracen-9-yl-N-(2-methoxy-5-methylphenyl)-4-methyl-1,3,4-thiadiazol-4-ium-2-amine chloride is COc1ccc(C)cc1Nc1n[n+](C)c(-c2c3ccccc3cc3ccccc23)s1.[Cl-].

What is the InChIKey of 5-anthracen-9-yl-N-(2-methoxy-5-methylphenyl)-4-methyl-1,3,4-thiadiazol-4-ium-2-amine chloride?

The InChIKey is XHDAWLZSHFBFCF-UHFFFAOYSA-M. The full InChI is InChI=1S/C25H22N3OS.ClH/c1-16-12-13-22(29-3)21(14-16)26-25-27-28(2)24(30-25)23-19-10-6-4-8-17(19)15-18-9-5-7-11-20(18)23;/h4-15H,1-3H3,(H,26,27);1H/q+1;/p-1.

What are the key properties of 5-anthracen-9-yl-N-(2-methoxy-5-methylphenyl)-4-methyl-1,3,4-thiadiazol-4-ium-2-amine chloride?

5-anthracen-9-yl-N-(2-methoxy-5-methylphenyl)-4-methyl-1,3,4-thiadiazol-4-ium-2-amine chloride has a molecular weight of 447.99 g/mol, XLogP of 3.01, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 5-anthracen-9-yl-N-(2-methoxy-5-methylphenyl)-4-methyl-1,3,4-thiadiazol-4-ium-2-amine chloride is sourced from PubChem (CID 24789692), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).