4-[2-[(3-pentyl-5-phenyl-1,3-benzoxazol-3-ium-2-yl)methylidene]-5-phenyl-1,3-benzoxazol-3-yl]butane-1-sulfonate

C36H36N2O5S — CID 59974854

About 4-[2-[(3-pentyl-5-phenyl-1,3-benzoxazol-3-ium-2-yl)methylidene]-5-phenyl-1,3-benzoxazol-3-yl]butane-1-sulfonate

4-[2-[(3-pentyl-5-phenyl-1,3-benzoxazol-3-ium-2-yl)methylidene]-5-phenyl-1,3-benzoxazol-3-yl]butane-1-sulfonate (PubChem CID 59974854) has the molecular formula C36H36N2O5S and a molecular weight of 608.76 g/mol. Its IUPAC name is 4-[2-[(3-pentyl-5-phenyl-1,3-benzoxazol-3-ium-2-yl)methylidene]-5-phenyl-1,3-benzoxazol-3-yl]butane-1-sulfonate.

Molecular Properties

• Compound Name: 4-[2-[(3-pentyl-5-phenyl-1,3-benzoxazol-3-ium-2-yl)methylidene]-5-phenyl-1,3-benzoxazol-3-yl]butane-1-sulfonate
• PubChem CID: 59974854
• Molecular Formula: C36H36N2O5S
• Molecular Weight: 608.76 g/mol
• Exact Mass: 608.23
• IUPAC Name: 4-[2-[(3-pentyl-5-phenyl-1,3-benzoxazol-3-ium-2-yl)methylidene]-5-phenyl-1,3-benzoxazol-3-yl]butane-1-sulfonate
• SMILES: CCCCC[n+]1c(C=C2Oc3ccc(-c4ccccc4)cc3N2CCCCS(=O)(=O)[O-])oc2ccc(-c3ccccc3)cc21
• InChI: InChI=1S/C36H36N2O5S/c1-2-3-10-21-37-31-24-29(27-13-6-4-7-14-27)17-19-33(31)42-35(37)26-36-38(22-11-12-23-44(39,40)41)32-25-30(18-20-34(32)43-36)28-15-8-5-9-16-28/h4-9,13-20,24-26H,2-3,10-12,21-23H2,1H3
• InChIKey: RBFVDZQVWZIYPY-UHFFFAOYSA-N
• XLogP: 7.77
• TPSA: 86.69 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 12
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	608.76
LogP ≤ 5	7.77
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'dyes3A(19)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'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 4-[2-[(3-pentyl-5-phenyl-1,3-benzoxazol-3-ium-2-yl)methylidene]-5-phenyl-1,3-benzoxazol-3-yl]butane-1-sulfonate?

The IUPAC name of 4-[2-[(3-pentyl-5-phenyl-1,3-benzoxazol-3-ium-2-yl)methylidene]-5-phenyl-1,3-benzoxazol-3-yl]butane-1-sulfonate (CID 59974854) is 4-[2-[(3-pentyl-5-phenyl-1,3-benzoxazol-3-ium-2-yl)methylidene]-5-phenyl-1,3-benzoxazol-3-yl]butane-1-sulfonate.

What is the SMILES notation for 4-[2-[(3-pentyl-5-phenyl-1,3-benzoxazol-3-ium-2-yl)methylidene]-5-phenyl-1,3-benzoxazol-3-yl]butane-1-sulfonate?

The canonical SMILES for 4-[2-[(3-pentyl-5-phenyl-1,3-benzoxazol-3-ium-2-yl)methylidene]-5-phenyl-1,3-benzoxazol-3-yl]butane-1-sulfonate is CCCCC[n+]1c(C=C2Oc3ccc(-c4ccccc4)cc3N2CCCCS(=O)(=O)[O-])oc2ccc(-c3ccccc3)cc21.

What is the InChIKey of 4-[2-[(3-pentyl-5-phenyl-1,3-benzoxazol-3-ium-2-yl)methylidene]-5-phenyl-1,3-benzoxazol-3-yl]butane-1-sulfonate?

The InChIKey is RBFVDZQVWZIYPY-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H36N2O5S/c1-2-3-10-21-37-31-24-29(27-13-6-4-7-14-27)17-19-33(31)42-35(37)26-36-38(22-11-12-23-44(39,40)41)32-25-30(18-20-34(32)43-36)28-15-8-5-9-16-28/h4-9,13-20,24-26H,2-3,10-12,21-23H2,1H3.

What are the key properties of 4-[2-[(3-pentyl-5-phenyl-1,3-benzoxazol-3-ium-2-yl)methylidene]-5-phenyl-1,3-benzoxazol-3-yl]butane-1-sulfonate?

4-[2-[(3-pentyl-5-phenyl-1,3-benzoxazol-3-ium-2-yl)methylidene]-5-phenyl-1,3-benzoxazol-3-yl]butane-1-sulfonate has a molecular weight of 608.76 g/mol, XLogP of 7.77, 12 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[2-[(3-pentyl-5-phenyl-1,3-benzoxazol-3-ium-2-yl)methylidene]-5-phenyl-1,3-benzoxazol-3-yl]butane-1-sulfonate is sourced from PubChem (CID 59974854), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).