4-[5-(4-bromophenyl)-2-[2-[[5-(4-bromophenyl)-3-(sulfomethyl)-1,3-benzoxazol-3-ium-2-yl]methylidene]butylidene]-1,3-benzoxazol-3-yl]butane-1-sulfonic acid

C36H33Br2N2O8S2+ — CID 72519930

About 4-[5-(4-bromophenyl)-2-[2-[[5-(4-bromophenyl)-3-(sulfomethyl)-1,3-benzoxazol-3-ium-2-yl]methylidene]butylidene]-1,3-benzoxazol-3-yl]butane-1-sulfonic acid

4-[5-(4-bromophenyl)-2-[2-[[5-(4-bromophenyl)-3-(sulfomethyl)-1,3-benzoxazol-3-ium-2-yl]methylidene]butylidene]-1,3-benzoxazol-3-yl]butane-1-sulfonic acid (PubChem CID 72519930) has the molecular formula C36H33Br2N2O8S2+ and a molecular weight of 845.61 g/mol. Its IUPAC name is 4-[5-(4-bromophenyl)-2-[2-[[5-(4-bromophenyl)-3-(sulfomethyl)-1,3-benzoxazol-3-ium-2-yl]methylidene]butylidene]-1,3-benzoxazol-3-yl]butane-1-sulfonic acid.

Molecular Properties

• Compound Name: 4-[5-(4-bromophenyl)-2-[2-[[5-(4-bromophenyl)-3-(sulfomethyl)-1,3-benzoxazol-3-ium-2-yl]methylidene]butylidene]-1,3-benzoxazol-3-yl]butane-1-sulfonic acid
• PubChem CID: 72519930
• Molecular Formula: C36H33Br2N2O8S2+
• Molecular Weight: 845.61 g/mol
• Exact Mass: 843.00
• IUPAC Name: 4-[5-(4-bromophenyl)-2-[2-[[5-(4-bromophenyl)-3-(sulfomethyl)-1,3-benzoxazol-3-ium-2-yl]methylidene]butylidene]-1,3-benzoxazol-3-yl]butane-1-sulfonic acid
• SMILES: CCC(=Cc1oc2ccc(-c3ccc(Br)cc3)cc2[n+]1CS(=O)(=O)O)C=C1Oc2ccc(-c3ccc(Br)cc3)cc2N1CCCCS(=O)(=O)O
• InChI: InChI=1S/C36H32Br2N2O8S2/c1-2-24(20-36-40(23-50(44,45)46)32-22-28(10-16-34(32)48-36)26-7-13-30(38)14-8-26)19-35-39(17-3-4-18-49(41,42)43)31-21-27(9-15-33(31)47-35)25-5-11-29(37)12-6-25/h5-16,19-22H,2-4,17-18,23H2,1H3,(H-,41,42,43,44,45,46)/p+1
• InChIKey: ZSXARASHUOYYRW-UHFFFAOYSA-O
• XLogP: 8.63
• TPSA: 138.23 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 12
• Heavy Atoms: 50
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	845.61
LogP ≤ 5	8.63
H-Bond Donors ≤ 5	2
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-[5-(4-bromophenyl)-2-[2-[[5-(4-bromophenyl)-3-(sulfomethyl)-1,3-benzoxazol-3-ium-2-yl]methylidene]butylidene]-1,3-benzoxazol-3-yl]butane-1-sulfonic acid?

The IUPAC name of 4-[5-(4-bromophenyl)-2-[2-[[5-(4-bromophenyl)-3-(sulfomethyl)-1,3-benzoxazol-3-ium-2-yl]methylidene]butylidene]-1,3-benzoxazol-3-yl]butane-1-sulfonic acid (CID 72519930) is 4-[5-(4-bromophenyl)-2-[2-[[5-(4-bromophenyl)-3-(sulfomethyl)-1,3-benzoxazol-3-ium-2-yl]methylidene]butylidene]-1,3-benzoxazol-3-yl]butane-1-sulfonic acid.

What is the SMILES notation for 4-[5-(4-bromophenyl)-2-[2-[[5-(4-bromophenyl)-3-(sulfomethyl)-1,3-benzoxazol-3-ium-2-yl]methylidene]butylidene]-1,3-benzoxazol-3-yl]butane-1-sulfonic acid?

The canonical SMILES for 4-[5-(4-bromophenyl)-2-[2-[[5-(4-bromophenyl)-3-(sulfomethyl)-1,3-benzoxazol-3-ium-2-yl]methylidene]butylidene]-1,3-benzoxazol-3-yl]butane-1-sulfonic acid is CCC(=Cc1oc2ccc(-c3ccc(Br)cc3)cc2[n+]1CS(=O)(=O)O)C=C1Oc2ccc(-c3ccc(Br)cc3)cc2N1CCCCS(=O)(=O)O.

What is the InChIKey of 4-[5-(4-bromophenyl)-2-[2-[[5-(4-bromophenyl)-3-(sulfomethyl)-1,3-benzoxazol-3-ium-2-yl]methylidene]butylidene]-1,3-benzoxazol-3-yl]butane-1-sulfonic acid?

The InChIKey is ZSXARASHUOYYRW-UHFFFAOYSA-O. The full InChI is InChI=1S/C36H32Br2N2O8S2/c1-2-24(20-36-40(23-50(44,45)46)32-22-28(10-16-34(32)48-36)26-7-13-30(38)14-8-26)19-35-39(17-3-4-18-49(41,42)43)31-21-27(9-15-33(31)47-35)25-5-11-29(37)12-6-25/h5-16,19-22H,2-4,17-18,23H2,1H3,(H-,41,42,43,44,45,46)/p+1.

What are the key properties of 4-[5-(4-bromophenyl)-2-[2-[[5-(4-bromophenyl)-3-(sulfomethyl)-1,3-benzoxazol-3-ium-2-yl]methylidene]butylidene]-1,3-benzoxazol-3-yl]butane-1-sulfonic acid?

4-[5-(4-bromophenyl)-2-[2-[[5-(4-bromophenyl)-3-(sulfomethyl)-1,3-benzoxazol-3-ium-2-yl]methylidene]butylidene]-1,3-benzoxazol-3-yl]butane-1-sulfonic acid has a molecular weight of 845.61 g/mol, XLogP of 8.63, 12 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[5-(4-bromophenyl)-2-[2-[[5-(4-bromophenyl)-3-(sulfomethyl)-1,3-benzoxazol-3-ium-2-yl]methylidene]butylidene]-1,3-benzoxazol-3-yl]butane-1-sulfonic acid is sourced from PubChem (CID 72519930), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).