[5-(2-methylbutan-2-yl)-2-[2-[[5-phenyl-3-(sulfomethyl)-1,3-benzoxazol-3-ium-2-yl]methylidene]butylidene]-1,3-benzoxazol-3-yl]methanesulfonate

C32H34N2O8S2 — CID 59943181

About [5-(2-methylbutan-2-yl)-2-[2-[[5-phenyl-3-(sulfomethyl)-1,3-benzoxazol-3-ium-2-yl]methylidene]butylidene]-1,3-benzoxazol-3-yl]methanesulfonate

[5-(2-methylbutan-2-yl)-2-[2-[[5-phenyl-3-(sulfomethyl)-1,3-benzoxazol-3-ium-2-yl]methylidene]butylidene]-1,3-benzoxazol-3-yl]methanesulfonate (PubChem CID 59943181) has the molecular formula C32H34N2O8S2 and a molecular weight of 638.76 g/mol. Its IUPAC name is [5-(2-methylbutan-2-yl)-2-[2-[[5-phenyl-3-(sulfomethyl)-1,3-benzoxazol-3-ium-2-yl]methylidene]butylidene]-1,3-benzoxazol-3-yl]methanesulfonate.

Molecular Properties

• Compound Name: [5-(2-methylbutan-2-yl)-2-[2-[[5-phenyl-3-(sulfomethyl)-1,3-benzoxazol-3-ium-2-yl]methylidene]butylidene]-1,3-benzoxazol-3-yl]methanesulfonate
• PubChem CID: 59943181
• Molecular Formula: C32H34N2O8S2
• Molecular Weight: 638.76 g/mol
• Exact Mass: 638.18
• IUPAC Name: [5-(2-methylbutan-2-yl)-2-[2-[[5-phenyl-3-(sulfomethyl)-1,3-benzoxazol-3-ium-2-yl]methylidene]butylidene]-1,3-benzoxazol-3-yl]methanesulfonate
• SMILES: CCC(=Cc1oc2ccc(-c3ccccc3)cc2[n+]1CS(=O)(=O)O)C=C1Oc2ccc(C(C)(C)CC)cc2N1CS(=O)(=O)[O-]
• InChI: InChI=1S/C32H34N2O8S2/c1-5-22(17-31-34(21-44(38,39)40)27-19-25(32(3,4)6-2)13-15-29(27)42-31)16-30-33(20-43(35,36)37)26-18-24(12-14-28(26)41-30)23-10-8-7-9-11-23/h7-19H,5-6,20-21H2,1-4H3,(H-,35,36,37,38,39,40)
• InChIKey: WUIJFUYEIZTLQT-UHFFFAOYSA-N
• XLogP: 5.96
• TPSA: 141.06 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 10
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	638.76
LogP ≤ 5	5.96
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'dyes5A(27)', '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 [5-(2-methylbutan-2-yl)-2-[2-[[5-phenyl-3-(sulfomethyl)-1,3-benzoxazol-3-ium-2-yl]methylidene]butylidene]-1,3-benzoxazol-3-yl]methanesulfonate?

The IUPAC name of [5-(2-methylbutan-2-yl)-2-[2-[[5-phenyl-3-(sulfomethyl)-1,3-benzoxazol-3-ium-2-yl]methylidene]butylidene]-1,3-benzoxazol-3-yl]methanesulfonate (CID 59943181) is [5-(2-methylbutan-2-yl)-2-[2-[[5-phenyl-3-(sulfomethyl)-1,3-benzoxazol-3-ium-2-yl]methylidene]butylidene]-1,3-benzoxazol-3-yl]methanesulfonate.

What is the SMILES notation for [5-(2-methylbutan-2-yl)-2-[2-[[5-phenyl-3-(sulfomethyl)-1,3-benzoxazol-3-ium-2-yl]methylidene]butylidene]-1,3-benzoxazol-3-yl]methanesulfonate?

The canonical SMILES for [5-(2-methylbutan-2-yl)-2-[2-[[5-phenyl-3-(sulfomethyl)-1,3-benzoxazol-3-ium-2-yl]methylidene]butylidene]-1,3-benzoxazol-3-yl]methanesulfonate is CCC(=Cc1oc2ccc(-c3ccccc3)cc2[n+]1CS(=O)(=O)O)C=C1Oc2ccc(C(C)(C)CC)cc2N1CS(=O)(=O)[O-].

What is the InChIKey of [5-(2-methylbutan-2-yl)-2-[2-[[5-phenyl-3-(sulfomethyl)-1,3-benzoxazol-3-ium-2-yl]methylidene]butylidene]-1,3-benzoxazol-3-yl]methanesulfonate?

The InChIKey is WUIJFUYEIZTLQT-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H34N2O8S2/c1-5-22(17-31-34(21-44(38,39)40)27-19-25(32(3,4)6-2)13-15-29(27)42-31)16-30-33(20-43(35,36)37)26-18-24(12-14-28(26)41-30)23-10-8-7-9-11-23/h7-19H,5-6,20-21H2,1-4H3,(H-,35,36,37,38,39,40).

What are the key properties of [5-(2-methylbutan-2-yl)-2-[2-[[5-phenyl-3-(sulfomethyl)-1,3-benzoxazol-3-ium-2-yl]methylidene]butylidene]-1,3-benzoxazol-3-yl]methanesulfonate?

[5-(2-methylbutan-2-yl)-2-[2-[[5-phenyl-3-(sulfomethyl)-1,3-benzoxazol-3-ium-2-yl]methylidene]butylidene]-1,3-benzoxazol-3-yl]methanesulfonate has a molecular weight of 638.76 g/mol, XLogP of 5.96, 10 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for [5-(2-methylbutan-2-yl)-2-[2-[[5-phenyl-3-(sulfomethyl)-1,3-benzoxazol-3-ium-2-yl]methylidene]butylidene]-1,3-benzoxazol-3-yl]methanesulfonate is sourced from PubChem (CID 59943181), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).