3-[2-[(2-butyl-1-phenylquinolin-1-ium-4-yl)methylidene]-1,3-benzothiazol-3-yl]propane-1-sulfonate

C30H30N2O3S2 — CID 72573602

About 3-[2-[(2-butyl-1-phenylquinolin-1-ium-4-yl)methylidene]-1,3-benzothiazol-3-yl]propane-1-sulfonate

3-[2-[(2-butyl-1-phenylquinolin-1-ium-4-yl)methylidene]-1,3-benzothiazol-3-yl]propane-1-sulfonate (PubChem CID 72573602) has the molecular formula C30H30N2O3S2 and a molecular weight of 530.72 g/mol. Its IUPAC name is 3-[2-[(2-butyl-1-phenylquinolin-1-ium-4-yl)methylidene]-1,3-benzothiazol-3-yl]propane-1-sulfonate.

Molecular Properties

• Compound Name: 3-[2-[(2-butyl-1-phenylquinolin-1-ium-4-yl)methylidene]-1,3-benzothiazol-3-yl]propane-1-sulfonate
• PubChem CID: 72573602
• Molecular Formula: C30H30N2O3S2
• Molecular Weight: 530.72 g/mol
• Exact Mass: 530.17
• IUPAC Name: 3-[2-[(2-butyl-1-phenylquinolin-1-ium-4-yl)methylidene]-1,3-benzothiazol-3-yl]propane-1-sulfonate
• SMILES: CCCCc1cc(C=C2Sc3ccccc3N2CCCS(=O)(=O)[O-])c2ccccc2[n+]1-c1ccccc1
• InChI: InChI=1S/C30H30N2O3S2/c1-2-3-12-25-21-23(26-15-7-8-16-27(26)32(25)24-13-5-4-6-14-24)22-30-31(19-11-20-37(33,34)35)28-17-9-10-18-29(28)36-30/h4-10,13-18,21-22H,2-3,11-12,19-20H2,1H3
• InChIKey: GOILCHZNYKJSKI-UHFFFAOYSA-N
• XLogP: 6.31
• TPSA: 64.32 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 9
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	530.72
LogP ≤ 5	6.31
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	5

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-[2-[(2-butyl-1-phenylquinolin-1-ium-4-yl)methylidene]-1,3-benzothiazol-3-yl]propane-1-sulfonate?

The IUPAC name of 3-[2-[(2-butyl-1-phenylquinolin-1-ium-4-yl)methylidene]-1,3-benzothiazol-3-yl]propane-1-sulfonate (CID 72573602) is 3-[2-[(2-butyl-1-phenylquinolin-1-ium-4-yl)methylidene]-1,3-benzothiazol-3-yl]propane-1-sulfonate.

What is the SMILES notation for 3-[2-[(2-butyl-1-phenylquinolin-1-ium-4-yl)methylidene]-1,3-benzothiazol-3-yl]propane-1-sulfonate?

The canonical SMILES for 3-[2-[(2-butyl-1-phenylquinolin-1-ium-4-yl)methylidene]-1,3-benzothiazol-3-yl]propane-1-sulfonate is CCCCc1cc(C=C2Sc3ccccc3N2CCCS(=O)(=O)[O-])c2ccccc2[n+]1-c1ccccc1.

What is the InChIKey of 3-[2-[(2-butyl-1-phenylquinolin-1-ium-4-yl)methylidene]-1,3-benzothiazol-3-yl]propane-1-sulfonate?

The InChIKey is GOILCHZNYKJSKI-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H30N2O3S2/c1-2-3-12-25-21-23(26-15-7-8-16-27(26)32(25)24-13-5-4-6-14-24)22-30-31(19-11-20-37(33,34)35)28-17-9-10-18-29(28)36-30/h4-10,13-18,21-22H,2-3,11-12,19-20H2,1H3.

What are the key properties of 3-[2-[(2-butyl-1-phenylquinolin-1-ium-4-yl)methylidene]-1,3-benzothiazol-3-yl]propane-1-sulfonate?

3-[2-[(2-butyl-1-phenylquinolin-1-ium-4-yl)methylidene]-1,3-benzothiazol-3-yl]propane-1-sulfonate has a molecular weight of 530.72 g/mol, XLogP of 6.31, 9 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[2-[(2-butyl-1-phenylquinolin-1-ium-4-yl)methylidene]-1,3-benzothiazol-3-yl]propane-1-sulfonate is sourced from PubChem (CID 72573602), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).