4-[(2E)-2-[(E)-3-[3,3-dimethyl-1-(4-sulfobutyl)indol-1-ium-2-yl]prop-2-enylidene]-5-(2,5-dioxopyrrolidin-1-yl)oxycarbonyl-3,3-dimethylindol-1-yl]butane-1-sulfonic acid

C36H44N3O10S2+ — CID 75535095

About 4-[(2E)-2-[(E)-3-[3,3-dimethyl-1-(4-sulfobutyl)indol-1-ium-2-yl]prop-2-enylidene]-5-(2,5-dioxopyrrolidin-1-yl)oxycarbonyl-3,3-dimethylindol-1-yl]butane-1-sulfonic acid

4-[(2E)-2-[(E)-3-[3,3-dimethyl-1-(4-sulfobutyl)indol-1-ium-2-yl]prop-2-enylidene]-5-(2,5-dioxopyrrolidin-1-yl)oxycarbonyl-3,3-dimethylindol-1-yl]butane-1-sulfonic acid (PubChem CID 75535095) has the molecular formula C36H44N3O10S2+ and a molecular weight of 742.89 g/mol. Its IUPAC name is 4-[(2E)-2-[(E)-3-[3,3-dimethyl-1-(4-sulfobutyl)indol-1-ium-2-yl]prop-2-enylidene]-5-(2,5-dioxopyrrolidin-1-yl)oxycarbonyl-3,3-dimethylindol-1-yl]butane-1-sulfonic acid.

Molecular Properties

• Compound Name: 4-[(2E)-2-[(E)-3-[3,3-dimethyl-1-(4-sulfobutyl)indol-1-ium-2-yl]prop-2-enylidene]-5-(2,5-dioxopyrrolidin-1-yl)oxycarbonyl-3,3-dimethylindol-1-yl]butane-1-sulfonic acid
• PubChem CID: 75535095
• Molecular Formula: C36H44N3O10S2+
• Molecular Weight: 742.89 g/mol
• Exact Mass: 742.25
• IUPAC Name: 4-[(2E)-2-[(E)-3-[3,3-dimethyl-1-(4-sulfobutyl)indol-1-ium-2-yl]prop-2-enylidene]-5-(2,5-dioxopyrrolidin-1-yl)oxycarbonyl-3,3-dimethylindol-1-yl]butane-1-sulfonic acid
• SMILES: CC1(C)C(/C=C/C=C2/N(CCCCS(=O)(=O)O)c3ccc(C(=O)ON4C(=O)CCC4=O)cc3C2(C)C)=[N+](CCCCS(=O)(=O)O)c2ccccc21
• InChI: InChI=1S/C36H43N3O10S2/c1-35(2)26-12-5-6-13-28(26)37(20-7-9-22-50(43,44)45)30(35)14-11-15-31-36(3,4)27-24-25(34(42)49-39-32(40)18-19-33(39)41)16-17-29(27)38(31)21-8-10-23-51(46,47)48/h5-6,11-17,24H,7-10,18-23H2,1-4H3,(H-,43,44,45,46,47,48)/p+1
• InChIKey: SCCDORLZLNADGS-UHFFFAOYSA-O
• XLogP: 4.86
• TPSA: 178.67 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 14
• Heavy Atoms: 51
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	742.89
LogP ≤ 5	4.86
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'dyes5A(27)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'phthalimide', '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-[(E)-3-[3,3-dimethyl-1-(4-sulfobutyl)indol-1-ium-2-yl]prop-2-enylidene]-5-(2,5-dioxopyrrolidin-1-yl)oxycarbonyl-3,3-dimethylindol-1-yl]butane-1-sulfonic acid?

The IUPAC name of 4-[(2E)-2-[(E)-3-[3,3-dimethyl-1-(4-sulfobutyl)indol-1-ium-2-yl]prop-2-enylidene]-5-(2,5-dioxopyrrolidin-1-yl)oxycarbonyl-3,3-dimethylindol-1-yl]butane-1-sulfonic acid (CID 75535095) is 4-[(2E)-2-[(E)-3-[3,3-dimethyl-1-(4-sulfobutyl)indol-1-ium-2-yl]prop-2-enylidene]-5-(2,5-dioxopyrrolidin-1-yl)oxycarbonyl-3,3-dimethylindol-1-yl]butane-1-sulfonic acid.

What is the SMILES notation for 4-[(2E)-2-[(E)-3-[3,3-dimethyl-1-(4-sulfobutyl)indol-1-ium-2-yl]prop-2-enylidene]-5-(2,5-dioxopyrrolidin-1-yl)oxycarbonyl-3,3-dimethylindol-1-yl]butane-1-sulfonic acid?

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

What is the InChIKey of 4-[(2E)-2-[(E)-3-[3,3-dimethyl-1-(4-sulfobutyl)indol-1-ium-2-yl]prop-2-enylidene]-5-(2,5-dioxopyrrolidin-1-yl)oxycarbonyl-3,3-dimethylindol-1-yl]butane-1-sulfonic acid?

The InChIKey is SCCDORLZLNADGS-UHFFFAOYSA-O. The full InChI is InChI=1S/C36H43N3O10S2/c1-35(2)26-12-5-6-13-28(26)37(20-7-9-22-50(43,44)45)30(35)14-11-15-31-36(3,4)27-24-25(34(42)49-39-32(40)18-19-33(39)41)16-17-29(27)38(31)21-8-10-23-51(46,47)48/h5-6,11-17,24H,7-10,18-23H2,1-4H3,(H-,43,44,45,46,47,48)/p+1.

What are the key properties of 4-[(2E)-2-[(E)-3-[3,3-dimethyl-1-(4-sulfobutyl)indol-1-ium-2-yl]prop-2-enylidene]-5-(2,5-dioxopyrrolidin-1-yl)oxycarbonyl-3,3-dimethylindol-1-yl]butane-1-sulfonic acid?

4-[(2E)-2-[(E)-3-[3,3-dimethyl-1-(4-sulfobutyl)indol-1-ium-2-yl]prop-2-enylidene]-5-(2,5-dioxopyrrolidin-1-yl)oxycarbonyl-3,3-dimethylindol-1-yl]butane-1-sulfonic acid has a molecular weight of 742.89 g/mol, XLogP of 4.86, 14 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[(2E)-2-[(E)-3-[3,3-dimethyl-1-(4-sulfobutyl)indol-1-ium-2-yl]prop-2-enylidene]-5-(2,5-dioxopyrrolidin-1-yl)oxycarbonyl-3,3-dimethylindol-1-yl]butane-1-sulfonic acid is sourced from PubChem (CID 75535095), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).