dipotassium;(2E)-1-[[4-(2-methoxy-2-oxoethyl)phenyl]methyl]-2-[(E)-3-[1-[[4-(2-methoxy-2-oxoethyl)phenyl]methyl]-3,3-dimethyl-5-oxidoperoxysulfanylindol-1-ium-2-yl]prop-2-enylidene]-3,3-dimethylindole-5-sulfonate

C43H43K2N2O10S2+ — CID 59576257

About dipotassium;(2E)-1-[[4-(2-methoxy-2-oxoethyl)phenyl]methyl]-2-[(E)-3-[1-[[4-(2-methoxy-2-oxoethyl)phenyl]methyl]-3,3-dimethyl-5-oxidoperoxysulfanylindol-1-ium-2-yl]prop-2-enylidene]-3,3-dimethylindole-5-sulfonate

dipotassium;(2E)-1-[[4-(2-methoxy-2-oxoethyl)phenyl]methyl]-2-[(E)-3-[1-[[4-(2-methoxy-2-oxoethyl)phenyl]methyl]-3,3-dimethyl-5-oxidoperoxysulfanylindol-1-ium-2-yl]prop-2-enylidene]-3,3-dimethylindole-5-sulfonate (PubChem CID 59576257) has the molecular formula C43H43K2N2O10S2+ and a molecular weight of 890.15 g/mol. Its IUPAC name is dipotassium;(2E)-1-[[4-(2-methoxy-2-oxoethyl)phenyl]methyl]-2-[(E)-3-[1-[[4-(2-methoxy-2-oxoethyl)phenyl]methyl]-3,3-dimethyl-5-oxidoperoxysulfanylindol-1-ium-2-yl]prop-2-enylidene]-3,3-dimethylindole-5-sulfonate.

Molecular Properties

• Compound Name: dipotassium;(2E)-1-[[4-(2-methoxy-2-oxoethyl)phenyl]methyl]-2-[(E)-3-[1-[[4-(2-methoxy-2-oxoethyl)phenyl]methyl]-3,3-dimethyl-5-oxidoperoxysulfanylindol-1-ium-2-yl]prop-2-enylidene]-3,3-dimethylindole-5-sulfonate
• PubChem CID: 59576257
• Molecular Formula: C43H43K2N2O10S2+
• Molecular Weight: 890.15 g/mol
• Exact Mass: 889.16
• IUPAC Name: dipotassium;(2E)-1-[[4-(2-methoxy-2-oxoethyl)phenyl]methyl]-2-[(E)-3-[1-[[4-(2-methoxy-2-oxoethyl)phenyl]methyl]-3,3-dimethyl-5-oxidoperoxysulfanylindol-1-ium-2-yl]prop-2-enylidene]-3,3-dimethylindole-5-sulfonate
• SMILES: COC(=O)Cc1ccc(CN2/C(=C/C=C/C3=[N+](Cc4ccc(CC(=O)OC)cc4)c4ccc(SOO[O-])cc4C3(C)C)C(C)(C)c3cc(S(=O)(=O)[O-])ccc32)cc1.[K+].[K+]
• InChI: InChI=1S/C43H44N2O10S2.2K/c1-42(2)34-24-32(56-55-54-48)18-20-36(34)44(26-30-14-10-28(11-15-30)22-40(46)52-5)38(42)8-7-9-39-43(3,4)35-25-33(57(49,50)51)19-21-37(35)45(39)27-31-16-12-29(13-17-31)23-41(47)53-6;;/h7-21,24-25H,22-23,26-27H2,1-6H3,(H-,48,49,50,51);;/q;2*+1/p-1
• InChIKey: HXZHQWDOSMAOQX-UHFFFAOYSA-M
• XLogP: 0.27
• TPSA: 157.57 Ų
• H-Bond Acceptors: 12
• Rotatable Bonds: 14
• Heavy Atoms: 59
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	890.15
LogP ≤ 5	0.27
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	12

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'dyes5A(27)', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'peroxide', '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 dipotassium;(2E)-1-[[4-(2-methoxy-2-oxoethyl)phenyl]methyl]-2-[(E)-3-[1-[[4-(2-methoxy-2-oxoethyl)phenyl]methyl]-3,3-dimethyl-5-oxidoperoxysulfanylindol-1-ium-2-yl]prop-2-enylidene]-3,3-dimethylindole-5-sulfonate?

The IUPAC name of dipotassium;(2E)-1-[[4-(2-methoxy-2-oxoethyl)phenyl]methyl]-2-[(E)-3-[1-[[4-(2-methoxy-2-oxoethyl)phenyl]methyl]-3,3-dimethyl-5-oxidoperoxysulfanylindol-1-ium-2-yl]prop-2-enylidene]-3,3-dimethylindole-5-sulfonate (CID 59576257) is dipotassium;(2E)-1-[[4-(2-methoxy-2-oxoethyl)phenyl]methyl]-2-[(E)-3-[1-[[4-(2-methoxy-2-oxoethyl)phenyl]methyl]-3,3-dimethyl-5-oxidoperoxysulfanylindol-1-ium-2-yl]prop-2-enylidene]-3,3-dimethylindole-5-sulfonate.

What is the SMILES notation for dipotassium;(2E)-1-[[4-(2-methoxy-2-oxoethyl)phenyl]methyl]-2-[(E)-3-[1-[[4-(2-methoxy-2-oxoethyl)phenyl]methyl]-3,3-dimethyl-5-oxidoperoxysulfanylindol-1-ium-2-yl]prop-2-enylidene]-3,3-dimethylindole-5-sulfonate?

The canonical SMILES for dipotassium;(2E)-1-[[4-(2-methoxy-2-oxoethyl)phenyl]methyl]-2-[(E)-3-[1-[[4-(2-methoxy-2-oxoethyl)phenyl]methyl]-3,3-dimethyl-5-oxidoperoxysulfanylindol-1-ium-2-yl]prop-2-enylidene]-3,3-dimethylindole-5-sulfonate is COC(=O)Cc1ccc(CN2/C(=C/C=C/C3=[N+](Cc4ccc(CC(=O)OC)cc4)c4ccc(SOO[O-])cc4C3(C)C)C(C)(C)c3cc(S(=O)(=O)[O-])ccc32)cc1.[K+].[K+].

What is the InChIKey of dipotassium;(2E)-1-[[4-(2-methoxy-2-oxoethyl)phenyl]methyl]-2-[(E)-3-[1-[[4-(2-methoxy-2-oxoethyl)phenyl]methyl]-3,3-dimethyl-5-oxidoperoxysulfanylindol-1-ium-2-yl]prop-2-enylidene]-3,3-dimethylindole-5-sulfonate?

The InChIKey is HXZHQWDOSMAOQX-UHFFFAOYSA-M. The full InChI is InChI=1S/C43H44N2O10S2.2K/c1-42(2)34-24-32(56-55-54-48)18-20-36(34)44(26-30-14-10-28(11-15-30)22-40(46)52-5)38(42)8-7-9-39-43(3,4)35-25-33(57(49,50)51)19-21-37(35)45(39)27-31-16-12-29(13-17-31)23-41(47)53-6;;/h7-21,24-25H,22-23,26-27H2,1-6H3,(H-,48,49,50,51);;/q;2*+1/p-1.

What are the key properties of dipotassium;(2E)-1-[[4-(2-methoxy-2-oxoethyl)phenyl]methyl]-2-[(E)-3-[1-[[4-(2-methoxy-2-oxoethyl)phenyl]methyl]-3,3-dimethyl-5-oxidoperoxysulfanylindol-1-ium-2-yl]prop-2-enylidene]-3,3-dimethylindole-5-sulfonate?

dipotassium;(2E)-1-[[4-(2-methoxy-2-oxoethyl)phenyl]methyl]-2-[(E)-3-[1-[[4-(2-methoxy-2-oxoethyl)phenyl]methyl]-3,3-dimethyl-5-oxidoperoxysulfanylindol-1-ium-2-yl]prop-2-enylidene]-3,3-dimethylindole-5-sulfonate has a molecular weight of 890.15 g/mol, XLogP of 0.27, 14 rotatable bonds, 0 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for dipotassium;(2E)-1-[[4-(2-methoxy-2-oxoethyl)phenyl]methyl]-2-[(E)-3-[1-[[4-(2-methoxy-2-oxoethyl)phenyl]methyl]-3,3-dimethyl-5-oxidoperoxysulfanylindol-1-ium-2-yl]prop-2-enylidene]-3,3-dimethylindole-5-sulfonate is sourced from PubChem (CID 59576257), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).