1-[3-(2,5-dioxopyrrolidin-1-yl)oxy-3-oxopropyl]-2-[3-[1-[3-(2,5-dioxopyrrolidin-1-yl)oxy-3-oxopropyl]-3,3-dimethyl-5-sulfoindol-1-ium-2-yl]prop-2-enylidene]-3,3-dimethylindole-5-sulfonic acid

C37H39N4O14S2+ — CID 73006229

About 1-[3-(2,5-dioxopyrrolidin-1-yl)oxy-3-oxopropyl]-2-[3-[1-[3-(2,5-dioxopyrrolidin-1-yl)oxy-3-oxopropyl]-3,3-dimethyl-5-sulfoindol-1-ium-2-yl]prop-2-enylidene]-3,3-dimethylindole-5-sulfonic acid

1-[3-(2,5-dioxopyrrolidin-1-yl)oxy-3-oxopropyl]-2-[3-[1-[3-(2,5-dioxopyrrolidin-1-yl)oxy-3-oxopropyl]-3,3-dimethyl-5-sulfoindol-1-ium-2-yl]prop-2-enylidene]-3,3-dimethylindole-5-sulfonic acid (PubChem CID 73006229) has the molecular formula C37H39N4O14S2+ and a molecular weight of 827.87 g/mol. Its IUPAC name is 1-[3-(2,5-dioxopyrrolidin-1-yl)oxy-3-oxopropyl]-2-[3-[1-[3-(2,5-dioxopyrrolidin-1-yl)oxy-3-oxopropyl]-3,3-dimethyl-5-sulfoindol-1-ium-2-yl]prop-2-enylidene]-3,3-dimethylindole-5-sulfonic acid.

Molecular Properties

• Compound Name: 1-[3-(2,5-dioxopyrrolidin-1-yl)oxy-3-oxopropyl]-2-[3-[1-[3-(2,5-dioxopyrrolidin-1-yl)oxy-3-oxopropyl]-3,3-dimethyl-5-sulfoindol-1-ium-2-yl]prop-2-enylidene]-3,3-dimethylindole-5-sulfonic acid
• PubChem CID: 73006229
• Molecular Formula: C37H39N4O14S2+
• Molecular Weight: 827.87 g/mol
• Exact Mass: 827.19
• IUPAC Name: 1-[3-(2,5-dioxopyrrolidin-1-yl)oxy-3-oxopropyl]-2-[3-[1-[3-(2,5-dioxopyrrolidin-1-yl)oxy-3-oxopropyl]-3,3-dimethyl-5-sulfoindol-1-ium-2-yl]prop-2-enylidene]-3,3-dimethylindole-5-sulfonic acid
• SMILES: CC1(C)C(=CC=CC2=[N+](CCC(=O)ON3C(=O)CCC3=O)c3ccc(S(=O)(=O)O)cc3C2(C)C)N(CCC(=O)ON2C(=O)CCC2=O)c2ccc(S(=O)(=O)O)cc21
• InChI: InChI=1S/C37H38N4O14S2/c1-36(2)24-20-22(56(48,49)50)8-10-26(24)38(18-16-34(46)54-40-30(42)12-13-31(40)43)28(36)6-5-7-29-37(3,4)25-21-23(57(51,52)53)9-11-27(25)39(29)19-17-35(47)55-41-32(44)14-15-33(41)45/h5-11,20-21H,12-19H2,1-4H3,(H-,48,49,50,51,52,53)/p+1
• InChIKey: NZYXRJPFVSOCAG-UHFFFAOYSA-O
• XLogP: 2.79
• TPSA: 242.35 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 13
• Rotatable Bonds: 12
• Heavy Atoms: 57
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	827.87
LogP ≤ 5	2.79
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	13

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'dyes5A(27)', '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 1-[3-(2,5-dioxopyrrolidin-1-yl)oxy-3-oxopropyl]-2-[3-[1-[3-(2,5-dioxopyrrolidin-1-yl)oxy-3-oxopropyl]-3,3-dimethyl-5-sulfoindol-1-ium-2-yl]prop-2-enylidene]-3,3-dimethylindole-5-sulfonic acid?

The IUPAC name of 1-[3-(2,5-dioxopyrrolidin-1-yl)oxy-3-oxopropyl]-2-[3-[1-[3-(2,5-dioxopyrrolidin-1-yl)oxy-3-oxopropyl]-3,3-dimethyl-5-sulfoindol-1-ium-2-yl]prop-2-enylidene]-3,3-dimethylindole-5-sulfonic acid (CID 73006229) is 1-[3-(2,5-dioxopyrrolidin-1-yl)oxy-3-oxopropyl]-2-[3-[1-[3-(2,5-dioxopyrrolidin-1-yl)oxy-3-oxopropyl]-3,3-dimethyl-5-sulfoindol-1-ium-2-yl]prop-2-enylidene]-3,3-dimethylindole-5-sulfonic acid.

What is the SMILES notation for 1-[3-(2,5-dioxopyrrolidin-1-yl)oxy-3-oxopropyl]-2-[3-[1-[3-(2,5-dioxopyrrolidin-1-yl)oxy-3-oxopropyl]-3,3-dimethyl-5-sulfoindol-1-ium-2-yl]prop-2-enylidene]-3,3-dimethylindole-5-sulfonic acid?

The canonical SMILES for 1-[3-(2,5-dioxopyrrolidin-1-yl)oxy-3-oxopropyl]-2-[3-[1-[3-(2,5-dioxopyrrolidin-1-yl)oxy-3-oxopropyl]-3,3-dimethyl-5-sulfoindol-1-ium-2-yl]prop-2-enylidene]-3,3-dimethylindole-5-sulfonic acid is CC1(C)C(=CC=CC2=[N+](CCC(=O)ON3C(=O)CCC3=O)c3ccc(S(=O)(=O)O)cc3C2(C)C)N(CCC(=O)ON2C(=O)CCC2=O)c2ccc(S(=O)(=O)O)cc21.

What is the InChIKey of 1-[3-(2,5-dioxopyrrolidin-1-yl)oxy-3-oxopropyl]-2-[3-[1-[3-(2,5-dioxopyrrolidin-1-yl)oxy-3-oxopropyl]-3,3-dimethyl-5-sulfoindol-1-ium-2-yl]prop-2-enylidene]-3,3-dimethylindole-5-sulfonic acid?

The InChIKey is NZYXRJPFVSOCAG-UHFFFAOYSA-O. The full InChI is InChI=1S/C37H38N4O14S2/c1-36(2)24-20-22(56(48,49)50)8-10-26(24)38(18-16-34(46)54-40-30(42)12-13-31(40)43)28(36)6-5-7-29-37(3,4)25-21-23(57(51,52)53)9-11-27(25)39(29)19-17-35(47)55-41-32(44)14-15-33(41)45/h5-11,20-21H,12-19H2,1-4H3,(H-,48,49,50,51,52,53)/p+1.

What are the key properties of 1-[3-(2,5-dioxopyrrolidin-1-yl)oxy-3-oxopropyl]-2-[3-[1-[3-(2,5-dioxopyrrolidin-1-yl)oxy-3-oxopropyl]-3,3-dimethyl-5-sulfoindol-1-ium-2-yl]prop-2-enylidene]-3,3-dimethylindole-5-sulfonic acid?

1-[3-(2,5-dioxopyrrolidin-1-yl)oxy-3-oxopropyl]-2-[3-[1-[3-(2,5-dioxopyrrolidin-1-yl)oxy-3-oxopropyl]-3,3-dimethyl-5-sulfoindol-1-ium-2-yl]prop-2-enylidene]-3,3-dimethylindole-5-sulfonic acid has a molecular weight of 827.87 g/mol, XLogP of 2.79, 12 rotatable bonds, 2 hydrogen bond donors, and 13 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[3-(2,5-dioxopyrrolidin-1-yl)oxy-3-oxopropyl]-2-[3-[1-[3-(2,5-dioxopyrrolidin-1-yl)oxy-3-oxopropyl]-3,3-dimethyl-5-sulfoindol-1-ium-2-yl]prop-2-enylidene]-3,3-dimethylindole-5-sulfonic acid is sourced from PubChem (CID 73006229), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).