2-[[3-[(3,3-dimethyl-5-oxidoperoxysulfanyl-1H-indol-2-ylidene)methyl]-2-oxido-4-oxocyclobut-2-en-1-ylidene]methyl]-3,3-dimethyl-1,2-dihydroindol-1-ium-5-sulfonate

C26H24N2O8S2-2 — CID 59769821

About 2-[[3-[(3,3-dimethyl-5-oxidoperoxysulfanyl-1H-indol-2-ylidene)methyl]-2-oxido-4-oxocyclobut-2-en-1-ylidene]methyl]-3,3-dimethyl-1,2-dihydroindol-1-ium-5-sulfonate

2-[[3-[(3,3-dimethyl-5-oxidoperoxysulfanyl-1H-indol-2-ylidene)methyl]-2-oxido-4-oxocyclobut-2-en-1-ylidene]methyl]-3,3-dimethyl-1,2-dihydroindol-1-ium-5-sulfonate (PubChem CID 59769821) has the molecular formula C26H24N2O8S2-2 and a molecular weight of 556.62 g/mol. Its IUPAC name is 2-[[3-[(3,3-dimethyl-5-oxidoperoxysulfanyl-1H-indol-2-ylidene)methyl]-2-oxido-4-oxocyclobut-2-en-1-ylidene]methyl]-3,3-dimethyl-1,2-dihydroindol-1-ium-5-sulfonate.

Molecular Properties

• Compound Name: 2-[[3-[(3,3-dimethyl-5-oxidoperoxysulfanyl-1H-indol-2-ylidene)methyl]-2-oxido-4-oxocyclobut-2-en-1-ylidene]methyl]-3,3-dimethyl-1,2-dihydroindol-1-ium-5-sulfonate
• PubChem CID: 59769821
• Molecular Formula: C26H24N2O8S2-2
• Molecular Weight: 556.62 g/mol
• Exact Mass: 556.10
• IUPAC Name: 2-[[3-[(3,3-dimethyl-5-oxidoperoxysulfanyl-1H-indol-2-ylidene)methyl]-2-oxido-4-oxocyclobut-2-en-1-ylidene]methyl]-3,3-dimethyl-1,2-dihydroindol-1-ium-5-sulfonate
• SMILES: CC1(C)C(=CC2=C([O-])C(=CC3[NH2+]c4ccc(S(=O)(=O)[O-])cc4C3(C)C)C2=O)Nc2ccc(SOO[O-])cc21
• InChI: InChI=1S/C26H26N2O8S2/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/h5-12,22,27-29,31H,1-4H3,(H,32,33,34)/p-2
• InChIKey: PPBDCGSIBBMTIR-UHFFFAOYSA-L
• XLogP: 1.09
• TPSA: 167.49 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 10
• Rotatable Bonds: 6
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	556.62
LogP ≤ 5	1.09
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'aniline', 'substructure': 'N/A'}, {'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'}

Frequently Asked Questions

What is the IUPAC name of 2-[[3-[(3,3-dimethyl-5-oxidoperoxysulfanyl-1H-indol-2-ylidene)methyl]-2-oxido-4-oxocyclobut-2-en-1-ylidene]methyl]-3,3-dimethyl-1,2-dihydroindol-1-ium-5-sulfonate?

The IUPAC name of 2-[[3-[(3,3-dimethyl-5-oxidoperoxysulfanyl-1H-indol-2-ylidene)methyl]-2-oxido-4-oxocyclobut-2-en-1-ylidene]methyl]-3,3-dimethyl-1,2-dihydroindol-1-ium-5-sulfonate (CID 59769821) is 2-[[3-[(3,3-dimethyl-5-oxidoperoxysulfanyl-1H-indol-2-ylidene)methyl]-2-oxido-4-oxocyclobut-2-en-1-ylidene]methyl]-3,3-dimethyl-1,2-dihydroindol-1-ium-5-sulfonate.

What is the SMILES notation for 2-[[3-[(3,3-dimethyl-5-oxidoperoxysulfanyl-1H-indol-2-ylidene)methyl]-2-oxido-4-oxocyclobut-2-en-1-ylidene]methyl]-3,3-dimethyl-1,2-dihydroindol-1-ium-5-sulfonate?

The canonical SMILES for 2-[[3-[(3,3-dimethyl-5-oxidoperoxysulfanyl-1H-indol-2-ylidene)methyl]-2-oxido-4-oxocyclobut-2-en-1-ylidene]methyl]-3,3-dimethyl-1,2-dihydroindol-1-ium-5-sulfonate is CC1(C)C(=CC2=C([O-])C(=CC3[NH2+]c4ccc(S(=O)(=O)[O-])cc4C3(C)C)C2=O)Nc2ccc(SOO[O-])cc21.

What is the InChIKey of 2-[[3-[(3,3-dimethyl-5-oxidoperoxysulfanyl-1H-indol-2-ylidene)methyl]-2-oxido-4-oxocyclobut-2-en-1-ylidene]methyl]-3,3-dimethyl-1,2-dihydroindol-1-ium-5-sulfonate?

The InChIKey is PPBDCGSIBBMTIR-UHFFFAOYSA-L. The full InChI is InChI=1S/C26H26N2O8S2/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/h5-12,22,27-29,31H,1-4H3,(H,32,33,34)/p-2.

What are the key properties of 2-[[3-[(3,3-dimethyl-5-oxidoperoxysulfanyl-1H-indol-2-ylidene)methyl]-2-oxido-4-oxocyclobut-2-en-1-ylidene]methyl]-3,3-dimethyl-1,2-dihydroindol-1-ium-5-sulfonate?

2-[[3-[(3,3-dimethyl-5-oxidoperoxysulfanyl-1H-indol-2-ylidene)methyl]-2-oxido-4-oxocyclobut-2-en-1-ylidene]methyl]-3,3-dimethyl-1,2-dihydroindol-1-ium-5-sulfonate has a molecular weight of 556.62 g/mol, XLogP of 1.09, 6 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[[3-[(3,3-dimethyl-5-oxidoperoxysulfanyl-1H-indol-2-ylidene)methyl]-2-oxido-4-oxocyclobut-2-en-1-ylidene]methyl]-3,3-dimethyl-1,2-dihydroindol-1-ium-5-sulfonate is sourced from PubChem (CID 59769821), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).