2-[2-[(E)-2-[(3E)-3-[(2E)-2-[3,3-dimethyl-1-(2-oxidoperoxysulfanylethyl)indol-2-ylidene]ethylidene]-2-phenylsulfanylcyclohexen-1-yl]ethenyl]-3,3-dimethylindol-1-ium-1-yl]ethanesulfonate

C40H43N2O6S3- — CID 20751157

About 2-[2-[(E)-2-[(3E)-3-[(2E)-2-[3,3-dimethyl-1-(2-oxidoperoxysulfanylethyl)indol-2-ylidene]ethylidene]-2-phenylsulfanylcyclohexen-1-yl]ethenyl]-3,3-dimethylindol-1-ium-1-yl]ethanesulfonate

2-[2-[(E)-2-[(3E)-3-[(2E)-2-[3,3-dimethyl-1-(2-oxidoperoxysulfanylethyl)indol-2-ylidene]ethylidene]-2-phenylsulfanylcyclohexen-1-yl]ethenyl]-3,3-dimethylindol-1-ium-1-yl]ethanesulfonate (PubChem CID 20751157) has the molecular formula C40H43N2O6S3- and a molecular weight of 743.99 g/mol. Its IUPAC name is 2-[2-[(E)-2-[(3E)-3-[(2E)-2-[3,3-dimethyl-1-(2-oxidoperoxysulfanylethyl)indol-2-ylidene]ethylidene]-2-phenylsulfanylcyclohexen-1-yl]ethenyl]-3,3-dimethylindol-1-ium-1-yl]ethanesulfonate.

Molecular Properties

• Compound Name: 2-[2-[(E)-2-[(3E)-3-[(2E)-2-[3,3-dimethyl-1-(2-oxidoperoxysulfanylethyl)indol-2-ylidene]ethylidene]-2-phenylsulfanylcyclohexen-1-yl]ethenyl]-3,3-dimethylindol-1-ium-1-yl]ethanesulfonate
• PubChem CID: 20751157
• Molecular Formula: C40H43N2O6S3-
• Molecular Weight: 743.99 g/mol
• Exact Mass: 743.23
• IUPAC Name: 2-[2-[(E)-2-[(3E)-3-[(2E)-2-[3,3-dimethyl-1-(2-oxidoperoxysulfanylethyl)indol-2-ylidene]ethylidene]-2-phenylsulfanylcyclohexen-1-yl]ethenyl]-3,3-dimethylindol-1-ium-1-yl]ethanesulfonate
• SMILES: CC1(C)C(/C=C/C2=C(Sc3ccccc3)/C(=C/C=C3/N(CCSOO[O-])c4ccccc4C3(C)C)CCC2)=[N+](CCS(=O)(=O)[O-])c2ccccc21
• InChI: InChI=1S/C40H44N2O6S3/c1-39(2)32-17-8-10-19-34(32)41(25-27-49-48-47-43)36(39)23-21-29-13-12-14-30(38(29)50-31-15-6-5-7-16-31)22-24-37-40(3,4)33-18-9-11-20-35(33)42(37)26-28-51(44,45)46/h5-11,15-24H,12-14,25-28H2,1-4H3,(H-,43,44,45,46)/p-1
• InChIKey: GJKDPNGRKARCJK-UHFFFAOYSA-M
• XLogP: 7.87
• TPSA: 104.97 Ų
• H-Bond Acceptors: 9
• Rotatable Bonds: 13
• Heavy Atoms: 51
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	743.99
LogP ≤ 5	7.87
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	9

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 2-[2-[(E)-2-[(3E)-3-[(2E)-2-[3,3-dimethyl-1-(2-oxidoperoxysulfanylethyl)indol-2-ylidene]ethylidene]-2-phenylsulfanylcyclohexen-1-yl]ethenyl]-3,3-dimethylindol-1-ium-1-yl]ethanesulfonate?

The IUPAC name of 2-[2-[(E)-2-[(3E)-3-[(2E)-2-[3,3-dimethyl-1-(2-oxidoperoxysulfanylethyl)indol-2-ylidene]ethylidene]-2-phenylsulfanylcyclohexen-1-yl]ethenyl]-3,3-dimethylindol-1-ium-1-yl]ethanesulfonate (CID 20751157) is 2-[2-[(E)-2-[(3E)-3-[(2E)-2-[3,3-dimethyl-1-(2-oxidoperoxysulfanylethyl)indol-2-ylidene]ethylidene]-2-phenylsulfanylcyclohexen-1-yl]ethenyl]-3,3-dimethylindol-1-ium-1-yl]ethanesulfonate.

What is the SMILES notation for 2-[2-[(E)-2-[(3E)-3-[(2E)-2-[3,3-dimethyl-1-(2-oxidoperoxysulfanylethyl)indol-2-ylidene]ethylidene]-2-phenylsulfanylcyclohexen-1-yl]ethenyl]-3,3-dimethylindol-1-ium-1-yl]ethanesulfonate?

The canonical SMILES for 2-[2-[(E)-2-[(3E)-3-[(2E)-2-[3,3-dimethyl-1-(2-oxidoperoxysulfanylethyl)indol-2-ylidene]ethylidene]-2-phenylsulfanylcyclohexen-1-yl]ethenyl]-3,3-dimethylindol-1-ium-1-yl]ethanesulfonate is CC1(C)C(/C=C/C2=C(Sc3ccccc3)/C(=C/C=C3/N(CCSOO[O-])c4ccccc4C3(C)C)CCC2)=[N+](CCS(=O)(=O)[O-])c2ccccc21.

What is the InChIKey of 2-[2-[(E)-2-[(3E)-3-[(2E)-2-[3,3-dimethyl-1-(2-oxidoperoxysulfanylethyl)indol-2-ylidene]ethylidene]-2-phenylsulfanylcyclohexen-1-yl]ethenyl]-3,3-dimethylindol-1-ium-1-yl]ethanesulfonate?

The InChIKey is GJKDPNGRKARCJK-UHFFFAOYSA-M. The full InChI is InChI=1S/C40H44N2O6S3/c1-39(2)32-17-8-10-19-34(32)41(25-27-49-48-47-43)36(39)23-21-29-13-12-14-30(38(29)50-31-15-6-5-7-16-31)22-24-37-40(3,4)33-18-9-11-20-35(33)42(37)26-28-51(44,45)46/h5-11,15-24H,12-14,25-28H2,1-4H3,(H-,43,44,45,46)/p-1.

What are the key properties of 2-[2-[(E)-2-[(3E)-3-[(2E)-2-[3,3-dimethyl-1-(2-oxidoperoxysulfanylethyl)indol-2-ylidene]ethylidene]-2-phenylsulfanylcyclohexen-1-yl]ethenyl]-3,3-dimethylindol-1-ium-1-yl]ethanesulfonate?

2-[2-[(E)-2-[(3E)-3-[(2E)-2-[3,3-dimethyl-1-(2-oxidoperoxysulfanylethyl)indol-2-ylidene]ethylidene]-2-phenylsulfanylcyclohexen-1-yl]ethenyl]-3,3-dimethylindol-1-ium-1-yl]ethanesulfonate has a molecular weight of 743.99 g/mol, XLogP of 7.87, 13 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[2-[(E)-2-[(3E)-3-[(2E)-2-[3,3-dimethyl-1-(2-oxidoperoxysulfanylethyl)indol-2-ylidene]ethylidene]-2-phenylsulfanylcyclohexen-1-yl]ethenyl]-3,3-dimethylindol-1-ium-1-yl]ethanesulfonate is sourced from PubChem (CID 20751157), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).