dipotassium;2-[[3-[(3,3-dimethyl-5-oxidoperoxysulfanylindol-2-yl)methylidene]-2-hydroxy-4-oxocyclobuten-1-yl]methylidene]-3,3-dimethyl-1H-indole-5-sulfonate

C26H22K2N2O8S2 — CID 59769818

About dipotassium;2-[[3-[(3,3-dimethyl-5-oxidoperoxysulfanylindol-2-yl)methylidene]-2-hydroxy-4-oxocyclobuten-1-yl]methylidene]-3,3-dimethyl-1H-indole-5-sulfonate

dipotassium;2-[[3-[(3,3-dimethyl-5-oxidoperoxysulfanylindol-2-yl)methylidene]-2-hydroxy-4-oxocyclobuten-1-yl]methylidene]-3,3-dimethyl-1H-indole-5-sulfonate (PubChem CID 59769818) has the molecular formula C26H22K2N2O8S2 and a molecular weight of 632.80 g/mol. Its IUPAC name is dipotassium;2-[[3-[(3,3-dimethyl-5-oxidoperoxysulfanylindol-2-yl)methylidene]-2-hydroxy-4-oxocyclobuten-1-yl]methylidene]-3,3-dimethyl-1H-indole-5-sulfonate.

Molecular Properties

• Compound Name: dipotassium;2-[[3-[(3,3-dimethyl-5-oxidoperoxysulfanylindol-2-yl)methylidene]-2-hydroxy-4-oxocyclobuten-1-yl]methylidene]-3,3-dimethyl-1H-indole-5-sulfonate
• PubChem CID: 59769818
• Molecular Formula: C26H22K2N2O8S2
• Molecular Weight: 632.80 g/mol
• Exact Mass: 632.01
• IUPAC Name: dipotassium;2-[[3-[(3,3-dimethyl-5-oxidoperoxysulfanylindol-2-yl)methylidene]-2-hydroxy-4-oxocyclobuten-1-yl]methylidene]-3,3-dimethyl-1H-indole-5-sulfonate
• SMILES: CC1(C)C(C=C2C(=O)C(C=C3Nc4ccc(S(=O)(=O)[O-])cc4C3(C)C)=C2O)=Nc2ccc(SOO[O-])cc21.[K+].[K+]
• InChI: InChI=1S/C26H24N2O8S2.2K/c1-25(2)17-9-13(37-36-35-31)5-7-19(17)27-21(25)11-15-23(29)16(24(15)30)12-22-26(3,4)18-10-14(38(32,33)34)6-8-20(18)28-22;;/h5-12,28-29,31H,1-4H3,(H,32,33,34);;/q;2*+1/p-2
• InChIKey: GMAOEBVCWPWZDX-UHFFFAOYSA-L
• XLogP: -2.20
• TPSA: 160.41 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 11
• Rotatable Bonds: 6
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	632.80
LogP ≤ 5	-2.20
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'peroxide', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}, {'alert_name': 'sulfur_oxygen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of dipotassium;2-[[3-[(3,3-dimethyl-5-oxidoperoxysulfanylindol-2-yl)methylidene]-2-hydroxy-4-oxocyclobuten-1-yl]methylidene]-3,3-dimethyl-1H-indole-5-sulfonate?

The IUPAC name of dipotassium;2-[[3-[(3,3-dimethyl-5-oxidoperoxysulfanylindol-2-yl)methylidene]-2-hydroxy-4-oxocyclobuten-1-yl]methylidene]-3,3-dimethyl-1H-indole-5-sulfonate (CID 59769818) is dipotassium;2-[[3-[(3,3-dimethyl-5-oxidoperoxysulfanylindol-2-yl)methylidene]-2-hydroxy-4-oxocyclobuten-1-yl]methylidene]-3,3-dimethyl-1H-indole-5-sulfonate.

What is the SMILES notation for dipotassium;2-[[3-[(3,3-dimethyl-5-oxidoperoxysulfanylindol-2-yl)methylidene]-2-hydroxy-4-oxocyclobuten-1-yl]methylidene]-3,3-dimethyl-1H-indole-5-sulfonate?

The canonical SMILES for dipotassium;2-[[3-[(3,3-dimethyl-5-oxidoperoxysulfanylindol-2-yl)methylidene]-2-hydroxy-4-oxocyclobuten-1-yl]methylidene]-3,3-dimethyl-1H-indole-5-sulfonate is CC1(C)C(C=C2C(=O)C(C=C3Nc4ccc(S(=O)(=O)[O-])cc4C3(C)C)=C2O)=Nc2ccc(SOO[O-])cc21.[K+].[K+].

What is the InChIKey of dipotassium;2-[[3-[(3,3-dimethyl-5-oxidoperoxysulfanylindol-2-yl)methylidene]-2-hydroxy-4-oxocyclobuten-1-yl]methylidene]-3,3-dimethyl-1H-indole-5-sulfonate?

The InChIKey is GMAOEBVCWPWZDX-UHFFFAOYSA-L. The full InChI is InChI=1S/C26H24N2O8S2.2K/c1-25(2)17-9-13(37-36-35-31)5-7-19(17)27-21(25)11-15-23(29)16(24(15)30)12-22-26(3,4)18-10-14(38(32,33)34)6-8-20(18)28-22;;/h5-12,28-29,31H,1-4H3,(H,32,33,34);;/q;2*+1/p-2.

What are the key properties of dipotassium;2-[[3-[(3,3-dimethyl-5-oxidoperoxysulfanylindol-2-yl)methylidene]-2-hydroxy-4-oxocyclobuten-1-yl]methylidene]-3,3-dimethyl-1H-indole-5-sulfonate?

dipotassium;2-[[3-[(3,3-dimethyl-5-oxidoperoxysulfanylindol-2-yl)methylidene]-2-hydroxy-4-oxocyclobuten-1-yl]methylidene]-3,3-dimethyl-1H-indole-5-sulfonate has a molecular weight of 632.80 g/mol, XLogP of -2.20, 6 rotatable bonds, 2 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for dipotassium;2-[[3-[(3,3-dimethyl-5-oxidoperoxysulfanylindol-2-yl)methylidene]-2-hydroxy-4-oxocyclobuten-1-yl]methylidene]-3,3-dimethyl-1H-indole-5-sulfonate is sourced from PubChem (CID 59769818), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).