4-[(2E)-2-[(2E)-2-[(2Z,3E)-2-[diethylsulfamoyl(methyl)azaniumylidene]-3-[(2E)-2-[3,3-dimethyl-1-(4-oxidoperoxysulfanylbutyl)indol-2-ylidene]ethylidene]cyclopentylidene]ethylidene]-3,3-dimethylindol-1-yl]butane-1-sulfonate

C42H57N4O8S3- — CID 59189224

About 4-[(2E)-2-[(2E)-2-[(2Z,3E)-2-[diethylsulfamoyl(methyl)azaniumylidene]-3-[(2E)-2-[3,3-dimethyl-1-(4-oxidoperoxysulfanylbutyl)indol-2-ylidene]ethylidene]cyclopentylidene]ethylidene]-3,3-dimethylindol-1-yl]butane-1-sulfonate

4-[(2E)-2-[(2E)-2-[(2Z,3E)-2-[diethylsulfamoyl(methyl)azaniumylidene]-3-[(2E)-2-[3,3-dimethyl-1-(4-oxidoperoxysulfanylbutyl)indol-2-ylidene]ethylidene]cyclopentylidene]ethylidene]-3,3-dimethylindol-1-yl]butane-1-sulfonate (PubChem CID 59189224) has the molecular formula C42H57N4O8S3- and a molecular weight of 842.14 g/mol. Its IUPAC name is 4-[(2E)-2-[(2E)-2-[(2Z,3E)-2-[diethylsulfamoyl(methyl)azaniumylidene]-3-[(2E)-2-[3,3-dimethyl-1-(4-oxidoperoxysulfanylbutyl)indol-2-ylidene]ethylidene]cyclopentylidene]ethylidene]-3,3-dimethylindol-1-yl]butane-1-sulfonate.

Molecular Properties

• Compound Name: 4-[(2E)-2-[(2E)-2-[(2Z,3E)-2-[diethylsulfamoyl(methyl)azaniumylidene]-3-[(2E)-2-[3,3-dimethyl-1-(4-oxidoperoxysulfanylbutyl)indol-2-ylidene]ethylidene]cyclopentylidene]ethylidene]-3,3-dimethylindol-1-yl]butane-1-sulfonate
• PubChem CID: 59189224
• Molecular Formula: C42H57N4O8S3-
• Molecular Weight: 842.14 g/mol
• Exact Mass: 841.33
• IUPAC Name: 4-[(2E)-2-[(2E)-2-[(2Z,3E)-2-[diethylsulfamoyl(methyl)azaniumylidene]-3-[(2E)-2-[3,3-dimethyl-1-(4-oxidoperoxysulfanylbutyl)indol-2-ylidene]ethylidene]cyclopentylidene]ethylidene]-3,3-dimethylindol-1-yl]butane-1-sulfonate
• SMILES: CCN(CC)S(=O)(=O)/[N+](C)=C1/C(=C/C=C2/N(CCCCSOO[O-])c3ccccc3C2(C)C)/CC/C1=C\C=C1\N(CCCCS(=O)(=O)[O-])c2ccccc2C1(C)C
• InChI: InChI=1S/C42H58N4O8S3/c1-8-44(9-2)57(51,52)43(7)40-32(24-26-38-41(3,4)34-18-10-12-20-36(34)45(38)28-14-16-30-55-54-53-47)22-23-33(40)25-27-39-42(5,6)35-19-11-13-21-37(35)46(39)29-15-17-31-56(48,49)50/h10-13,18-21,24-27H,8-9,14-17,22-23,28-31H2,1-7H3,(H-,47,48,49,50)/p-1
• InChIKey: YWPPDJMKHAHFCM-UHFFFAOYSA-M
• XLogP: 6.64
• TPSA: 145.59 Ų
• H-Bond Acceptors: 11
• Rotatable Bonds: 18
• Heavy Atoms: 57
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	842.14
LogP ≤ 5	6.64
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'ene_one_ene_A(57)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'peroxide', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 4-[(2E)-2-[(2E)-2-[(2Z,3E)-2-[diethylsulfamoyl(methyl)azaniumylidene]-3-[(2E)-2-[3,3-dimethyl-1-(4-oxidoperoxysulfanylbutyl)indol-2-ylidene]ethylidene]cyclopentylidene]ethylidene]-3,3-dimethylindol-1-yl]butane-1-sulfonate?

The IUPAC name of 4-[(2E)-2-[(2E)-2-[(2Z,3E)-2-[diethylsulfamoyl(methyl)azaniumylidene]-3-[(2E)-2-[3,3-dimethyl-1-(4-oxidoperoxysulfanylbutyl)indol-2-ylidene]ethylidene]cyclopentylidene]ethylidene]-3,3-dimethylindol-1-yl]butane-1-sulfonate (CID 59189224) is 4-[(2E)-2-[(2E)-2-[(2Z,3E)-2-[diethylsulfamoyl(methyl)azaniumylidene]-3-[(2E)-2-[3,3-dimethyl-1-(4-oxidoperoxysulfanylbutyl)indol-2-ylidene]ethylidene]cyclopentylidene]ethylidene]-3,3-dimethylindol-1-yl]butane-1-sulfonate.

What is the SMILES notation for 4-[(2E)-2-[(2E)-2-[(2Z,3E)-2-[diethylsulfamoyl(methyl)azaniumylidene]-3-[(2E)-2-[3,3-dimethyl-1-(4-oxidoperoxysulfanylbutyl)indol-2-ylidene]ethylidene]cyclopentylidene]ethylidene]-3,3-dimethylindol-1-yl]butane-1-sulfonate?

The canonical SMILES for 4-[(2E)-2-[(2E)-2-[(2Z,3E)-2-[diethylsulfamoyl(methyl)azaniumylidene]-3-[(2E)-2-[3,3-dimethyl-1-(4-oxidoperoxysulfanylbutyl)indol-2-ylidene]ethylidene]cyclopentylidene]ethylidene]-3,3-dimethylindol-1-yl]butane-1-sulfonate is CCN(CC)S(=O)(=O)/[N+](C)=C1/C(=C/C=C2/N(CCCCSOO[O-])c3ccccc3C2(C)C)/CC/C1=C\C=C1\N(CCCCS(=O)(=O)[O-])c2ccccc2C1(C)C.

What is the InChIKey of 4-[(2E)-2-[(2E)-2-[(2Z,3E)-2-[diethylsulfamoyl(methyl)azaniumylidene]-3-[(2E)-2-[3,3-dimethyl-1-(4-oxidoperoxysulfanylbutyl)indol-2-ylidene]ethylidene]cyclopentylidene]ethylidene]-3,3-dimethylindol-1-yl]butane-1-sulfonate?

The InChIKey is YWPPDJMKHAHFCM-UHFFFAOYSA-M. The full InChI is InChI=1S/C42H58N4O8S3/c1-8-44(9-2)57(51,52)43(7)40-32(24-26-38-41(3,4)34-18-10-12-20-36(34)45(38)28-14-16-30-55-54-53-47)22-23-33(40)25-27-39-42(5,6)35-19-11-13-21-37(35)46(39)29-15-17-31-56(48,49)50/h10-13,18-21,24-27H,8-9,14-17,22-23,28-31H2,1-7H3,(H-,47,48,49,50)/p-1.

What are the key properties of 4-[(2E)-2-[(2E)-2-[(2Z,3E)-2-[diethylsulfamoyl(methyl)azaniumylidene]-3-[(2E)-2-[3,3-dimethyl-1-(4-oxidoperoxysulfanylbutyl)indol-2-ylidene]ethylidene]cyclopentylidene]ethylidene]-3,3-dimethylindol-1-yl]butane-1-sulfonate?

4-[(2E)-2-[(2E)-2-[(2Z,3E)-2-[diethylsulfamoyl(methyl)azaniumylidene]-3-[(2E)-2-[3,3-dimethyl-1-(4-oxidoperoxysulfanylbutyl)indol-2-ylidene]ethylidene]cyclopentylidene]ethylidene]-3,3-dimethylindol-1-yl]butane-1-sulfonate has a molecular weight of 842.14 g/mol, XLogP of 6.64, 18 rotatable bonds, 0 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[(2E)-2-[(2E)-2-[(2Z,3E)-2-[diethylsulfamoyl(methyl)azaniumylidene]-3-[(2E)-2-[3,3-dimethyl-1-(4-oxidoperoxysulfanylbutyl)indol-2-ylidene]ethylidene]cyclopentylidene]ethylidene]-3,3-dimethylindol-1-yl]butane-1-sulfonate is sourced from PubChem (CID 59189224), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).