3-[(2E)-2-[(2E)-2-[3-[(E)-2-[3,3-dimethyl-1-(3-oxidoperoxysulfanylpropyl)indol-1-ium-2-yl]ethenyl]cyclopent-2-en-1-ylidene]ethylidene]-3,3-dimethylindol-1-yl]propane-1-sulfonate

C35H41N2O6S2- — CID 23528096

About 3-[(2E)-2-[(2E)-2-[3-[(E)-2-[3,3-dimethyl-1-(3-oxidoperoxysulfanylpropyl)indol-1-ium-2-yl]ethenyl]cyclopent-2-en-1-ylidene]ethylidene]-3,3-dimethylindol-1-yl]propane-1-sulfonate

3-[(2E)-2-[(2E)-2-[3-[(E)-2-[3,3-dimethyl-1-(3-oxidoperoxysulfanylpropyl)indol-1-ium-2-yl]ethenyl]cyclopent-2-en-1-ylidene]ethylidene]-3,3-dimethylindol-1-yl]propane-1-sulfonate (PubChem CID 23528096) has the molecular formula C35H41N2O6S2- and a molecular weight of 649.86 g/mol. Its IUPAC name is 3-[(2E)-2-[(2E)-2-[3-[(E)-2-[3,3-dimethyl-1-(3-oxidoperoxysulfanylpropyl)indol-1-ium-2-yl]ethenyl]cyclopent-2-en-1-ylidene]ethylidene]-3,3-dimethylindol-1-yl]propane-1-sulfonate.

Molecular Properties

• Compound Name: 3-[(2E)-2-[(2E)-2-[3-[(E)-2-[3,3-dimethyl-1-(3-oxidoperoxysulfanylpropyl)indol-1-ium-2-yl]ethenyl]cyclopent-2-en-1-ylidene]ethylidene]-3,3-dimethylindol-1-yl]propane-1-sulfonate
• PubChem CID: 23528096
• Molecular Formula: C35H41N2O6S2-
• Molecular Weight: 649.86 g/mol
• Exact Mass: 649.24
• IUPAC Name: 3-[(2E)-2-[(2E)-2-[3-[(E)-2-[3,3-dimethyl-1-(3-oxidoperoxysulfanylpropyl)indol-1-ium-2-yl]ethenyl]cyclopent-2-en-1-ylidene]ethylidene]-3,3-dimethylindol-1-yl]propane-1-sulfonate
• SMILES: CC1(C)C(/C=C/C2=C/C(=C/C=C3/N(CCCS(=O)(=O)[O-])c4ccccc4C3(C)C)CC2)=[N+](CCCSOO[O-])c2ccccc21
• InChI: InChI=1S/C35H42N2O6S2/c1-34(2)28-11-5-7-13-30(28)36(21-9-23-44-43-42-38)32(34)19-17-26-15-16-27(25-26)18-20-33-35(3,4)29-12-6-8-14-31(29)37(33)22-10-24-45(39,40)41/h5-8,11-14,17-20,25H,9-10,15-16,21-24H2,1-4H3,(H-,38,39,40,41)/p-1
• InChIKey: IMZHPBWJHYHNSW-UHFFFAOYSA-M
• XLogP: 6.14
• TPSA: 104.97 Ų
• H-Bond Acceptors: 8
• Rotatable Bonds: 13
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	649.86
LogP ≤ 5	6.14
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', '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 3-[(2E)-2-[(2E)-2-[3-[(E)-2-[3,3-dimethyl-1-(3-oxidoperoxysulfanylpropyl)indol-1-ium-2-yl]ethenyl]cyclopent-2-en-1-ylidene]ethylidene]-3,3-dimethylindol-1-yl]propane-1-sulfonate?

The IUPAC name of 3-[(2E)-2-[(2E)-2-[3-[(E)-2-[3,3-dimethyl-1-(3-oxidoperoxysulfanylpropyl)indol-1-ium-2-yl]ethenyl]cyclopent-2-en-1-ylidene]ethylidene]-3,3-dimethylindol-1-yl]propane-1-sulfonate (CID 23528096) is 3-[(2E)-2-[(2E)-2-[3-[(E)-2-[3,3-dimethyl-1-(3-oxidoperoxysulfanylpropyl)indol-1-ium-2-yl]ethenyl]cyclopent-2-en-1-ylidene]ethylidene]-3,3-dimethylindol-1-yl]propane-1-sulfonate.

What is the SMILES notation for 3-[(2E)-2-[(2E)-2-[3-[(E)-2-[3,3-dimethyl-1-(3-oxidoperoxysulfanylpropyl)indol-1-ium-2-yl]ethenyl]cyclopent-2-en-1-ylidene]ethylidene]-3,3-dimethylindol-1-yl]propane-1-sulfonate?

The canonical SMILES for 3-[(2E)-2-[(2E)-2-[3-[(E)-2-[3,3-dimethyl-1-(3-oxidoperoxysulfanylpropyl)indol-1-ium-2-yl]ethenyl]cyclopent-2-en-1-ylidene]ethylidene]-3,3-dimethylindol-1-yl]propane-1-sulfonate is CC1(C)C(/C=C/C2=C/C(=C/C=C3/N(CCCS(=O)(=O)[O-])c4ccccc4C3(C)C)CC2)=[N+](CCCSOO[O-])c2ccccc21.

What is the InChIKey of 3-[(2E)-2-[(2E)-2-[3-[(E)-2-[3,3-dimethyl-1-(3-oxidoperoxysulfanylpropyl)indol-1-ium-2-yl]ethenyl]cyclopent-2-en-1-ylidene]ethylidene]-3,3-dimethylindol-1-yl]propane-1-sulfonate?

The InChIKey is IMZHPBWJHYHNSW-UHFFFAOYSA-M. The full InChI is InChI=1S/C35H42N2O6S2/c1-34(2)28-11-5-7-13-30(28)36(21-9-23-44-43-42-38)32(34)19-17-26-15-16-27(25-26)18-20-33-35(3,4)29-12-6-8-14-31(29)37(33)22-10-24-45(39,40)41/h5-8,11-14,17-20,25H,9-10,15-16,21-24H2,1-4H3,(H-,38,39,40,41)/p-1.

What are the key properties of 3-[(2E)-2-[(2E)-2-[3-[(E)-2-[3,3-dimethyl-1-(3-oxidoperoxysulfanylpropyl)indol-1-ium-2-yl]ethenyl]cyclopent-2-en-1-ylidene]ethylidene]-3,3-dimethylindol-1-yl]propane-1-sulfonate?

3-[(2E)-2-[(2E)-2-[3-[(E)-2-[3,3-dimethyl-1-(3-oxidoperoxysulfanylpropyl)indol-1-ium-2-yl]ethenyl]cyclopent-2-en-1-ylidene]ethylidene]-3,3-dimethylindol-1-yl]propane-1-sulfonate has a molecular weight of 649.86 g/mol, XLogP of 6.14, 13 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[(2E)-2-[(2E)-2-[3-[(E)-2-[3,3-dimethyl-1-(3-oxidoperoxysulfanylpropyl)indol-1-ium-2-yl]ethenyl]cyclopent-2-en-1-ylidene]ethylidene]-3,3-dimethylindol-1-yl]propane-1-sulfonate is sourced from PubChem (CID 23528096), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).