3-[4-[5-(2-methoxy-4,5-dimethylphenyl)-1,3-oxazol-2-yl]-6-methyl-2-phenylquinolin-1-ium-1-yl]propane-1-sulfonate

C31H30N2O5S — CID 58036086

About 3-[4-[5-(2-methoxy-4,5-dimethylphenyl)-1,3-oxazol-2-yl]-6-methyl-2-phenylquinolin-1-ium-1-yl]propane-1-sulfonate

3-[4-[5-(2-methoxy-4,5-dimethylphenyl)-1,3-oxazol-2-yl]-6-methyl-2-phenylquinolin-1-ium-1-yl]propane-1-sulfonate (PubChem CID 58036086) has the molecular formula C31H30N2O5S and a molecular weight of 542.66 g/mol. Its IUPAC name is 3-[4-[5-(2-methoxy-4,5-dimethylphenyl)-1,3-oxazol-2-yl]-6-methyl-2-phenylquinolin-1-ium-1-yl]propane-1-sulfonate.

Molecular Properties

• Compound Name: 3-[4-[5-(2-methoxy-4,5-dimethylphenyl)-1,3-oxazol-2-yl]-6-methyl-2-phenylquinolin-1-ium-1-yl]propane-1-sulfonate
• PubChem CID: 58036086
• Molecular Formula: C31H30N2O5S
• Molecular Weight: 542.66 g/mol
• Exact Mass: 542.19
• IUPAC Name: 3-[4-[5-(2-methoxy-4,5-dimethylphenyl)-1,3-oxazol-2-yl]-6-methyl-2-phenylquinolin-1-ium-1-yl]propane-1-sulfonate
• SMILES: COc1cc(C)c(C)cc1-c1cnc(-c2cc(-c3ccccc3)[n+](CCCS(=O)(=O)[O-])c3ccc(C)cc23)o1
• InChI: InChI=1S/C31H30N2O5S/c1-20-11-12-27-24(15-20)25(31-32-19-30(38-31)26-16-21(2)22(3)17-29(26)37-4)18-28(23-9-6-5-7-10-23)33(27)13-8-14-39(34,35)36/h5-7,9-12,15-19H,8,13-14H2,1-4H3
• InChIKey: QRWZTSCITVETIH-UHFFFAOYSA-N
• XLogP: 5.99
• TPSA: 96.34 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 8
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	542.66
LogP ≤ 5	5.99
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 3-[4-[5-(2-methoxy-4,5-dimethylphenyl)-1,3-oxazol-2-yl]-6-methyl-2-phenylquinolin-1-ium-1-yl]propane-1-sulfonate?

The IUPAC name of 3-[4-[5-(2-methoxy-4,5-dimethylphenyl)-1,3-oxazol-2-yl]-6-methyl-2-phenylquinolin-1-ium-1-yl]propane-1-sulfonate (CID 58036086) is 3-[4-[5-(2-methoxy-4,5-dimethylphenyl)-1,3-oxazol-2-yl]-6-methyl-2-phenylquinolin-1-ium-1-yl]propane-1-sulfonate.

What is the SMILES notation for 3-[4-[5-(2-methoxy-4,5-dimethylphenyl)-1,3-oxazol-2-yl]-6-methyl-2-phenylquinolin-1-ium-1-yl]propane-1-sulfonate?

The canonical SMILES for 3-[4-[5-(2-methoxy-4,5-dimethylphenyl)-1,3-oxazol-2-yl]-6-methyl-2-phenylquinolin-1-ium-1-yl]propane-1-sulfonate is COc1cc(C)c(C)cc1-c1cnc(-c2cc(-c3ccccc3)[n+](CCCS(=O)(=O)[O-])c3ccc(C)cc23)o1.

What is the InChIKey of 3-[4-[5-(2-methoxy-4,5-dimethylphenyl)-1,3-oxazol-2-yl]-6-methyl-2-phenylquinolin-1-ium-1-yl]propane-1-sulfonate?

The InChIKey is QRWZTSCITVETIH-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H30N2O5S/c1-20-11-12-27-24(15-20)25(31-32-19-30(38-31)26-16-21(2)22(3)17-29(26)37-4)18-28(23-9-6-5-7-10-23)33(27)13-8-14-39(34,35)36/h5-7,9-12,15-19H,8,13-14H2,1-4H3.

What are the key properties of 3-[4-[5-(2-methoxy-4,5-dimethylphenyl)-1,3-oxazol-2-yl]-6-methyl-2-phenylquinolin-1-ium-1-yl]propane-1-sulfonate?

3-[4-[5-(2-methoxy-4,5-dimethylphenyl)-1,3-oxazol-2-yl]-6-methyl-2-phenylquinolin-1-ium-1-yl]propane-1-sulfonate has a molecular weight of 542.66 g/mol, XLogP of 5.99, 8 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[4-[5-(2-methoxy-4,5-dimethylphenyl)-1,3-oxazol-2-yl]-6-methyl-2-phenylquinolin-1-ium-1-yl]propane-1-sulfonate is sourced from PubChem (CID 58036086), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).