3-[2-[(E)-2-[(3E)-3-[(2E)-2-[5-[[4-(2,5-dioxopyrrolidin-1-yl)oxy-4-oxobutyl]-methylsulfamoyl]-3,3-dimethyl-1-[3-(trioxidanylsulfanyl)propyl]indol-2-ylidene]ethylidene]-2-(2-sulfoethylsulfanyl)cyclohexen-1-yl]ethenyl]-3,3-dimethyl-5-(trioxidanylsulfanyl)indol-1-ium-1-yl]propane-1-sulfonic acid

C47H61N4O18S6+ — CID 59399953

About 3-[2-[(E)-2-[(3E)-3-[(2E)-2-[5-[[4-(2,5-dioxopyrrolidin-1-yl)oxy-4-oxobutyl]-methylsulfamoyl]-3,3-dimethyl-1-[3-(trioxidanylsulfanyl)propyl]indol-2-ylidene]ethylidene]-2-(2-sulfoethylsulfanyl)cyclohexen-1-yl]ethenyl]-3,3-dimethyl-5-(trioxidanylsulfanyl)indol-1-ium-1-yl]propane-1-sulfonic acid

3-[2-[(E)-2-[(3E)-3-[(2E)-2-[5-[[4-(2,5-dioxopyrrolidin-1-yl)oxy-4-oxobutyl]-methylsulfamoyl]-3,3-dimethyl-1-[3-(trioxidanylsulfanyl)propyl]indol-2-ylidene]ethylidene]-2-(2-sulfoethylsulfanyl)cyclohexen-1-yl]ethenyl]-3,3-dimethyl-5-(trioxidanylsulfanyl)indol-1-ium-1-yl]propane-1-sulfonic acid (PubChem CID 59399953) has the molecular formula C47H61N4O18S6+ and a molecular weight of 1162.42 g/mol. Its IUPAC name is 3-[2-[(E)-2-[(3E)-3-[(2E)-2-[5-[[4-(2,5-dioxopyrrolidin-1-yl)oxy-4-oxobutyl]-methylsulfamoyl]-3,3-dimethyl-1-[3-(trioxidanylsulfanyl)propyl]indol-2-ylidene]ethylidene]-2-(2-sulfoethylsulfanyl)cyclohexen-1-yl]ethenyl]-3,3-dimethyl-5-(trioxidanylsulfanyl)indol-1-ium-1-yl]propane-1-sulfonic acid.

Molecular Properties

• Compound Name: 3-[2-[(E)-2-[(3E)-3-[(2E)-2-[5-[[4-(2,5-dioxopyrrolidin-1-yl)oxy-4-oxobutyl]-methylsulfamoyl]-3,3-dimethyl-1-[3-(trioxidanylsulfanyl)propyl]indol-2-ylidene]ethylidene]-2-(2-sulfoethylsulfanyl)cyclohexen-1-yl]ethenyl]-3,3-dimethyl-5-(trioxidanylsulfanyl)indol-1-ium-1-yl]propane-1-sulfonic acid
• PubChem CID: 59399953
• Molecular Formula: C47H61N4O18S6+
• Molecular Weight: 1162.42 g/mol
• Exact Mass: 1161.23
• IUPAC Name: 3-[2-[(E)-2-[(3E)-3-[(2E)-2-[5-[[4-(2,5-dioxopyrrolidin-1-yl)oxy-4-oxobutyl]-methylsulfamoyl]-3,3-dimethyl-1-[3-(trioxidanylsulfanyl)propyl]indol-2-ylidene]ethylidene]-2-(2-sulfoethylsulfanyl)cyclohexen-1-yl]ethenyl]-3,3-dimethyl-5-(trioxidanylsulfanyl)indol-1-ium-1-yl]propane-1-sulfonic acid
• SMILES: CN(CCCC(=O)ON1C(=O)CCC1=O)S(=O)(=O)c1ccc2c(c1)C(C)(C)/C(=C\C=C1/CCCC(/C=C/C3=[N+](CCCS(=O)(=O)O)c4ccc(SOOO)cc4C3(C)C)=C1SCCS(=O)(=O)O)N2CCCSOOO
• InChI: InChI=1S/C47H60N4O18S6/c1-46(2)36-30-34(72-69-67-56)15-17-38(36)50(25-9-28-73(57,58)59)40(46)19-13-32-10-6-11-33(45(32)70-27-29-74(60,61)62)14-20-41-47(3,4)37-31-35(16-18-39(37)49(41)24-8-26-71-68-66-55)75(63,64)48(5)23-7-12-44(54)65-51-42(52)21-22-43(51)53/h13-20,30-31H,6-12,21-29H2,1-5H3,(H3-,55,56,57,58,59,60,61,62)/p+1
• InChIKey: DXMPNWMSXSDATM-UHFFFAOYSA-O
• XLogP: 7.46
• TPSA: 293.43 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 20
• Rotatable Bonds: 27
• Heavy Atoms: 75
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1162.42
LogP ≤ 5	7.46
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	20

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': 'phthalimide', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 3-[2-[(E)-2-[(3E)-3-[(2E)-2-[5-[[4-(2,5-dioxopyrrolidin-1-yl)oxy-4-oxobutyl]-methylsulfamoyl]-3,3-dimethyl-1-[3-(trioxidanylsulfanyl)propyl]indol-2-ylidene]ethylidene]-2-(2-sulfoethylsulfanyl)cyclohexen-1-yl]ethenyl]-3,3-dimethyl-5-(trioxidanylsulfanyl)indol-1-ium-1-yl]propane-1-sulfonic acid?

The IUPAC name of 3-[2-[(E)-2-[(3E)-3-[(2E)-2-[5-[[4-(2,5-dioxopyrrolidin-1-yl)oxy-4-oxobutyl]-methylsulfamoyl]-3,3-dimethyl-1-[3-(trioxidanylsulfanyl)propyl]indol-2-ylidene]ethylidene]-2-(2-sulfoethylsulfanyl)cyclohexen-1-yl]ethenyl]-3,3-dimethyl-5-(trioxidanylsulfanyl)indol-1-ium-1-yl]propane-1-sulfonic acid (CID 59399953) is 3-[2-[(E)-2-[(3E)-3-[(2E)-2-[5-[[4-(2,5-dioxopyrrolidin-1-yl)oxy-4-oxobutyl]-methylsulfamoyl]-3,3-dimethyl-1-[3-(trioxidanylsulfanyl)propyl]indol-2-ylidene]ethylidene]-2-(2-sulfoethylsulfanyl)cyclohexen-1-yl]ethenyl]-3,3-dimethyl-5-(trioxidanylsulfanyl)indol-1-ium-1-yl]propane-1-sulfonic acid.

What is the SMILES notation for 3-[2-[(E)-2-[(3E)-3-[(2E)-2-[5-[[4-(2,5-dioxopyrrolidin-1-yl)oxy-4-oxobutyl]-methylsulfamoyl]-3,3-dimethyl-1-[3-(trioxidanylsulfanyl)propyl]indol-2-ylidene]ethylidene]-2-(2-sulfoethylsulfanyl)cyclohexen-1-yl]ethenyl]-3,3-dimethyl-5-(trioxidanylsulfanyl)indol-1-ium-1-yl]propane-1-sulfonic acid?

The canonical SMILES for 3-[2-[(E)-2-[(3E)-3-[(2E)-2-[5-[[4-(2,5-dioxopyrrolidin-1-yl)oxy-4-oxobutyl]-methylsulfamoyl]-3,3-dimethyl-1-[3-(trioxidanylsulfanyl)propyl]indol-2-ylidene]ethylidene]-2-(2-sulfoethylsulfanyl)cyclohexen-1-yl]ethenyl]-3,3-dimethyl-5-(trioxidanylsulfanyl)indol-1-ium-1-yl]propane-1-sulfonic acid is CN(CCCC(=O)ON1C(=O)CCC1=O)S(=O)(=O)c1ccc2c(c1)C(C)(C)/C(=C\C=C1/CCCC(/C=C/C3=[N+](CCCS(=O)(=O)O)c4ccc(SOOO)cc4C3(C)C)=C1SCCS(=O)(=O)O)N2CCCSOOO.

What is the InChIKey of 3-[2-[(E)-2-[(3E)-3-[(2E)-2-[5-[[4-(2,5-dioxopyrrolidin-1-yl)oxy-4-oxobutyl]-methylsulfamoyl]-3,3-dimethyl-1-[3-(trioxidanylsulfanyl)propyl]indol-2-ylidene]ethylidene]-2-(2-sulfoethylsulfanyl)cyclohexen-1-yl]ethenyl]-3,3-dimethyl-5-(trioxidanylsulfanyl)indol-1-ium-1-yl]propane-1-sulfonic acid?

The InChIKey is DXMPNWMSXSDATM-UHFFFAOYSA-O. The full InChI is InChI=1S/C47H60N4O18S6/c1-46(2)36-30-34(72-69-67-56)15-17-38(36)50(25-9-28-73(57,58)59)40(46)19-13-32-10-6-11-33(45(32)70-27-29-74(60,61)62)14-20-41-47(3,4)37-31-35(16-18-39(37)49(41)24-8-26-71-68-66-55)75(63,64)48(5)23-7-12-44(54)65-51-42(52)21-22-43(51)53/h13-20,30-31H,6-12,21-29H2,1-5H3,(H3-,55,56,57,58,59,60,61,62)/p+1.

What are the key properties of 3-[2-[(E)-2-[(3E)-3-[(2E)-2-[5-[[4-(2,5-dioxopyrrolidin-1-yl)oxy-4-oxobutyl]-methylsulfamoyl]-3,3-dimethyl-1-[3-(trioxidanylsulfanyl)propyl]indol-2-ylidene]ethylidene]-2-(2-sulfoethylsulfanyl)cyclohexen-1-yl]ethenyl]-3,3-dimethyl-5-(trioxidanylsulfanyl)indol-1-ium-1-yl]propane-1-sulfonic acid?

3-[2-[(E)-2-[(3E)-3-[(2E)-2-[5-[[4-(2,5-dioxopyrrolidin-1-yl)oxy-4-oxobutyl]-methylsulfamoyl]-3,3-dimethyl-1-[3-(trioxidanylsulfanyl)propyl]indol-2-ylidene]ethylidene]-2-(2-sulfoethylsulfanyl)cyclohexen-1-yl]ethenyl]-3,3-dimethyl-5-(trioxidanylsulfanyl)indol-1-ium-1-yl]propane-1-sulfonic acid has a molecular weight of 1162.42 g/mol, XLogP of 7.46, 27 rotatable bonds, 4 hydrogen bond donors, and 20 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[2-[(E)-2-[(3E)-3-[(2E)-2-[5-[[4-(2,5-dioxopyrrolidin-1-yl)oxy-4-oxobutyl]-methylsulfamoyl]-3,3-dimethyl-1-[3-(trioxidanylsulfanyl)propyl]indol-2-ylidene]ethylidene]-2-(2-sulfoethylsulfanyl)cyclohexen-1-yl]ethenyl]-3,3-dimethyl-5-(trioxidanylsulfanyl)indol-1-ium-1-yl]propane-1-sulfonic acid is sourced from PubChem (CID 59399953), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).