4-[2-[2-[5-phenyl-2-[2-[[5-phenyl-3-(4-phenylbutyl)-1,3-benzothiazol-3-ium-2-yl]methylidene]butylidene]-1,3-benzoxazol-3-yl]ethoxy]ethoxy]benzenesulfonic acid

C51H49N2O6S2+ — CID 59040048

About 4-[2-[2-[5-phenyl-2-[2-[[5-phenyl-3-(4-phenylbutyl)-1,3-benzothiazol-3-ium-2-yl]methylidene]butylidene]-1,3-benzoxazol-3-yl]ethoxy]ethoxy]benzenesulfonic acid

4-[2-[2-[5-phenyl-2-[2-[[5-phenyl-3-(4-phenylbutyl)-1,3-benzothiazol-3-ium-2-yl]methylidene]butylidene]-1,3-benzoxazol-3-yl]ethoxy]ethoxy]benzenesulfonic acid (PubChem CID 59040048) has the molecular formula C51H49N2O6S2+ and a molecular weight of 850.10 g/mol. Its IUPAC name is 4-[2-[2-[5-phenyl-2-[2-[[5-phenyl-3-(4-phenylbutyl)-1,3-benzothiazol-3-ium-2-yl]methylidene]butylidene]-1,3-benzoxazol-3-yl]ethoxy]ethoxy]benzenesulfonic acid.

Molecular Properties

• Compound Name: 4-[2-[2-[5-phenyl-2-[2-[[5-phenyl-3-(4-phenylbutyl)-1,3-benzothiazol-3-ium-2-yl]methylidene]butylidene]-1,3-benzoxazol-3-yl]ethoxy]ethoxy]benzenesulfonic acid
• PubChem CID: 59040048
• Molecular Formula: C51H49N2O6S2+
• Molecular Weight: 850.10 g/mol
• Exact Mass: 849.30
• IUPAC Name: 4-[2-[2-[5-phenyl-2-[2-[[5-phenyl-3-(4-phenylbutyl)-1,3-benzothiazol-3-ium-2-yl]methylidene]butylidene]-1,3-benzoxazol-3-yl]ethoxy]ethoxy]benzenesulfonic acid
• SMILES: CCC(=Cc1sc2ccc(-c3ccccc3)cc2[n+]1CCCCc1ccccc1)C=C1Oc2ccc(-c3ccccc3)cc2N1CCOCCOc1ccc(S(=O)(=O)O)cc1
• InChI: InChI=1S/C51H48N2O6S2/c1-2-38(35-51-53(29-13-12-16-39-14-6-3-7-15-39)47-37-43(22-28-49(47)60-51)41-19-10-5-11-20-41)34-50-52(46-36-42(21-27-48(46)59-50)40-17-8-4-9-18-40)30-31-57-32-33-58-44-23-25-45(26-24-44)61(54,55)56/h3-11,14-15,17-28,34-37H,2,12-13,16,29-33H2,1H3/p+1
• InChIKey: YNCKMVRDPOMRKM-UHFFFAOYSA-O
• XLogP: 11.42
• TPSA: 89.18 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 18
• Heavy Atoms: 61
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	850.10
LogP ≤ 5	11.42
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'dyes5A(27)', '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-[2-[5-phenyl-2-[2-[[5-phenyl-3-(4-phenylbutyl)-1,3-benzothiazol-3-ium-2-yl]methylidene]butylidene]-1,3-benzoxazol-3-yl]ethoxy]ethoxy]benzenesulfonic acid?

The IUPAC name of 4-[2-[2-[5-phenyl-2-[2-[[5-phenyl-3-(4-phenylbutyl)-1,3-benzothiazol-3-ium-2-yl]methylidene]butylidene]-1,3-benzoxazol-3-yl]ethoxy]ethoxy]benzenesulfonic acid (CID 59040048) is 4-[2-[2-[5-phenyl-2-[2-[[5-phenyl-3-(4-phenylbutyl)-1,3-benzothiazol-3-ium-2-yl]methylidene]butylidene]-1,3-benzoxazol-3-yl]ethoxy]ethoxy]benzenesulfonic acid.

What is the SMILES notation for 4-[2-[2-[5-phenyl-2-[2-[[5-phenyl-3-(4-phenylbutyl)-1,3-benzothiazol-3-ium-2-yl]methylidene]butylidene]-1,3-benzoxazol-3-yl]ethoxy]ethoxy]benzenesulfonic acid?

The canonical SMILES for 4-[2-[2-[5-phenyl-2-[2-[[5-phenyl-3-(4-phenylbutyl)-1,3-benzothiazol-3-ium-2-yl]methylidene]butylidene]-1,3-benzoxazol-3-yl]ethoxy]ethoxy]benzenesulfonic acid is CCC(=Cc1sc2ccc(-c3ccccc3)cc2[n+]1CCCCc1ccccc1)C=C1Oc2ccc(-c3ccccc3)cc2N1CCOCCOc1ccc(S(=O)(=O)O)cc1.

What is the InChIKey of 4-[2-[2-[5-phenyl-2-[2-[[5-phenyl-3-(4-phenylbutyl)-1,3-benzothiazol-3-ium-2-yl]methylidene]butylidene]-1,3-benzoxazol-3-yl]ethoxy]ethoxy]benzenesulfonic acid?

The InChIKey is YNCKMVRDPOMRKM-UHFFFAOYSA-O. The full InChI is InChI=1S/C51H48N2O6S2/c1-2-38(35-51-53(29-13-12-16-39-14-6-3-7-15-39)47-37-43(22-28-49(47)60-51)41-19-10-5-11-20-41)34-50-52(46-36-42(21-27-48(46)59-50)40-17-8-4-9-18-40)30-31-57-32-33-58-44-23-25-45(26-24-44)61(54,55)56/h3-11,14-15,17-28,34-37H,2,12-13,16,29-33H2,1H3/p+1.

What are the key properties of 4-[2-[2-[5-phenyl-2-[2-[[5-phenyl-3-(4-phenylbutyl)-1,3-benzothiazol-3-ium-2-yl]methylidene]butylidene]-1,3-benzoxazol-3-yl]ethoxy]ethoxy]benzenesulfonic acid?

4-[2-[2-[5-phenyl-2-[2-[[5-phenyl-3-(4-phenylbutyl)-1,3-benzothiazol-3-ium-2-yl]methylidene]butylidene]-1,3-benzoxazol-3-yl]ethoxy]ethoxy]benzenesulfonic acid has a molecular weight of 850.10 g/mol, XLogP of 11.42, 18 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[2-[2-[5-phenyl-2-[2-[[5-phenyl-3-(4-phenylbutyl)-1,3-benzothiazol-3-ium-2-yl]methylidene]butylidene]-1,3-benzoxazol-3-yl]ethoxy]ethoxy]benzenesulfonic acid is sourced from PubChem (CID 59040048), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).