4-[(2E)-2-[(2E,4E)-5-[3,3-dimethyl-1-(4-sulfobutyl)indol-1-ium-2-yl]penta-2,4-dienylidene]-5-[6-(2,5-dioxopyrrolidin-1-yl)oxy-6-oxohexoxy]-3,3-dimethylindol-1-yl]butane-1-sulfonic acid

C43H56N3O11S2+ — CID 59867185

About 4-[(2E)-2-[(2E,4E)-5-[3,3-dimethyl-1-(4-sulfobutyl)indol-1-ium-2-yl]penta-2,4-dienylidene]-5-[6-(2,5-dioxopyrrolidin-1-yl)oxy-6-oxohexoxy]-3,3-dimethylindol-1-yl]butane-1-sulfonic acid

4-[(2E)-2-[(2E,4E)-5-[3,3-dimethyl-1-(4-sulfobutyl)indol-1-ium-2-yl]penta-2,4-dienylidene]-5-[6-(2,5-dioxopyrrolidin-1-yl)oxy-6-oxohexoxy]-3,3-dimethylindol-1-yl]butane-1-sulfonic acid (PubChem CID 59867185) has the molecular formula C43H56N3O11S2+ and a molecular weight of 855.06 g/mol. Its IUPAC name is 4-[(2E)-2-[(2E,4E)-5-[3,3-dimethyl-1-(4-sulfobutyl)indol-1-ium-2-yl]penta-2,4-dienylidene]-5-[6-(2,5-dioxopyrrolidin-1-yl)oxy-6-oxohexoxy]-3,3-dimethylindol-1-yl]butane-1-sulfonic acid.

Molecular Properties

• Compound Name: 4-[(2E)-2-[(2E,4E)-5-[3,3-dimethyl-1-(4-sulfobutyl)indol-1-ium-2-yl]penta-2,4-dienylidene]-5-[6-(2,5-dioxopyrrolidin-1-yl)oxy-6-oxohexoxy]-3,3-dimethylindol-1-yl]butane-1-sulfonic acid
• PubChem CID: 59867185
• Molecular Formula: C43H56N3O11S2+
• Molecular Weight: 855.06 g/mol
• Exact Mass: 854.34
• IUPAC Name: 4-[(2E)-2-[(2E,4E)-5-[3,3-dimethyl-1-(4-sulfobutyl)indol-1-ium-2-yl]penta-2,4-dienylidene]-5-[6-(2,5-dioxopyrrolidin-1-yl)oxy-6-oxohexoxy]-3,3-dimethylindol-1-yl]butane-1-sulfonic acid
• SMILES: CC1(C)C(/C=C/C=C/C=C2/N(CCCCS(=O)(=O)O)c3ccc(OCCCCCC(=O)ON4C(=O)CCC4=O)cc3C2(C)C)=[N+](CCCCS(=O)(=O)O)c2ccccc21
• InChI: InChI=1S/C43H55N3O11S2/c1-42(2)33-17-10-11-18-35(33)44(26-12-15-29-58(50,51)52)37(42)19-7-5-8-20-38-43(3,4)34-31-32(22-23-36(34)45(38)27-13-16-30-59(53,54)55)56-28-14-6-9-21-41(49)57-46-39(47)24-25-40(46)48/h5,7-8,10-11,17-20,22-23,31H,6,9,12-16,21,24-30H2,1-4H3,(H-,50,51,52,53,54,55)/p+1
• InChIKey: FDWVVGJRAKXFOL-UHFFFAOYSA-O
• XLogP: 6.74
• TPSA: 187.90 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 10
• Rotatable Bonds: 21
• Heavy Atoms: 59
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	855.06
LogP ≤ 5	6.74
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'phthalimide', 'substructure': 'N/A'}, {'alert_name': 'polyene', '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 4-[(2E)-2-[(2E,4E)-5-[3,3-dimethyl-1-(4-sulfobutyl)indol-1-ium-2-yl]penta-2,4-dienylidene]-5-[6-(2,5-dioxopyrrolidin-1-yl)oxy-6-oxohexoxy]-3,3-dimethylindol-1-yl]butane-1-sulfonic acid?

The IUPAC name of 4-[(2E)-2-[(2E,4E)-5-[3,3-dimethyl-1-(4-sulfobutyl)indol-1-ium-2-yl]penta-2,4-dienylidene]-5-[6-(2,5-dioxopyrrolidin-1-yl)oxy-6-oxohexoxy]-3,3-dimethylindol-1-yl]butane-1-sulfonic acid (CID 59867185) is 4-[(2E)-2-[(2E,4E)-5-[3,3-dimethyl-1-(4-sulfobutyl)indol-1-ium-2-yl]penta-2,4-dienylidene]-5-[6-(2,5-dioxopyrrolidin-1-yl)oxy-6-oxohexoxy]-3,3-dimethylindol-1-yl]butane-1-sulfonic acid.

What is the SMILES notation for 4-[(2E)-2-[(2E,4E)-5-[3,3-dimethyl-1-(4-sulfobutyl)indol-1-ium-2-yl]penta-2,4-dienylidene]-5-[6-(2,5-dioxopyrrolidin-1-yl)oxy-6-oxohexoxy]-3,3-dimethylindol-1-yl]butane-1-sulfonic acid?

The canonical SMILES for 4-[(2E)-2-[(2E,4E)-5-[3,3-dimethyl-1-(4-sulfobutyl)indol-1-ium-2-yl]penta-2,4-dienylidene]-5-[6-(2,5-dioxopyrrolidin-1-yl)oxy-6-oxohexoxy]-3,3-dimethylindol-1-yl]butane-1-sulfonic acid is CC1(C)C(/C=C/C=C/C=C2/N(CCCCS(=O)(=O)O)c3ccc(OCCCCCC(=O)ON4C(=O)CCC4=O)cc3C2(C)C)=[N+](CCCCS(=O)(=O)O)c2ccccc21.

What is the InChIKey of 4-[(2E)-2-[(2E,4E)-5-[3,3-dimethyl-1-(4-sulfobutyl)indol-1-ium-2-yl]penta-2,4-dienylidene]-5-[6-(2,5-dioxopyrrolidin-1-yl)oxy-6-oxohexoxy]-3,3-dimethylindol-1-yl]butane-1-sulfonic acid?

The InChIKey is FDWVVGJRAKXFOL-UHFFFAOYSA-O. The full InChI is InChI=1S/C43H55N3O11S2/c1-42(2)33-17-10-11-18-35(33)44(26-12-15-29-58(50,51)52)37(42)19-7-5-8-20-38-43(3,4)34-31-32(22-23-36(34)45(38)27-13-16-30-59(53,54)55)56-28-14-6-9-21-41(49)57-46-39(47)24-25-40(46)48/h5,7-8,10-11,17-20,22-23,31H,6,9,12-16,21,24-30H2,1-4H3,(H-,50,51,52,53,54,55)/p+1.

What are the key properties of 4-[(2E)-2-[(2E,4E)-5-[3,3-dimethyl-1-(4-sulfobutyl)indol-1-ium-2-yl]penta-2,4-dienylidene]-5-[6-(2,5-dioxopyrrolidin-1-yl)oxy-6-oxohexoxy]-3,3-dimethylindol-1-yl]butane-1-sulfonic acid?

4-[(2E)-2-[(2E,4E)-5-[3,3-dimethyl-1-(4-sulfobutyl)indol-1-ium-2-yl]penta-2,4-dienylidene]-5-[6-(2,5-dioxopyrrolidin-1-yl)oxy-6-oxohexoxy]-3,3-dimethylindol-1-yl]butane-1-sulfonic acid has a molecular weight of 855.06 g/mol, XLogP of 6.74, 21 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[(2E)-2-[(2E,4E)-5-[3,3-dimethyl-1-(4-sulfobutyl)indol-1-ium-2-yl]penta-2,4-dienylidene]-5-[6-(2,5-dioxopyrrolidin-1-yl)oxy-6-oxohexoxy]-3,3-dimethylindol-1-yl]butane-1-sulfonic acid is sourced from PubChem (CID 59867185), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).