1-[6-(2,5-dioxopyrrolidin-1-yl)oxy-6-oxohexyl]-2-[3-[1-[2-[2-[2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethyl]-3-methyl-5-sulfonato-3-(3-sulfonatopropyl)indol-1-ium-2-yl]-2-methylprop-2-enylidene]-3-(2-methoxyethyl)-3-methylindole-5-sulfonate

C51H71N3O20S3-2 — CID 147973221

About 1-[6-(2,5-dioxopyrrolidin-1-yl)oxy-6-oxohexyl]-2-[3-[1-[2-[2-[2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethyl]-3-methyl-5-sulfonato-3-(3-sulfonatopropyl)indol-1-ium-2-yl]-2-methylprop-2-enylidene]-3-(2-methoxyethyl)-3-methylindole-5-sulfonate

1-[6-(2,5-dioxopyrrolidin-1-yl)oxy-6-oxohexyl]-2-[3-[1-[2-[2-[2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethyl]-3-methyl-5-sulfonato-3-(3-sulfonatopropyl)indol-1-ium-2-yl]-2-methylprop-2-enylidene]-3-(2-methoxyethyl)-3-methylindole-5-sulfonate (PubChem CID 147973221) has the molecular formula C51H71N3O20S3-2 and a molecular weight of 1142.33 g/mol. Its IUPAC name is 1-[6-(2,5-dioxopyrrolidin-1-yl)oxy-6-oxohexyl]-2-[3-[1-[2-[2-[2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethyl]-3-methyl-5-sulfonato-3-(3-sulfonatopropyl)indol-1-ium-2-yl]-2-methylprop-2-enylidene]-3-(2-methoxyethyl)-3-methylindole-5-sulfonate.

Molecular Properties

• Compound Name: 1-[6-(2,5-dioxopyrrolidin-1-yl)oxy-6-oxohexyl]-2-[3-[1-[2-[2-[2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethyl]-3-methyl-5-sulfonato-3-(3-sulfonatopropyl)indol-1-ium-2-yl]-2-methylprop-2-enylidene]-3-(2-methoxyethyl)-3-methylindole-5-sulfonate
• PubChem CID: 147973221
• Molecular Formula: C51H71N3O20S3-2
• Molecular Weight: 1142.33 g/mol
• Exact Mass: 1141.38
• IUPAC Name: 1-[6-(2,5-dioxopyrrolidin-1-yl)oxy-6-oxohexyl]-2-[3-[1-[2-[2-[2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethyl]-3-methyl-5-sulfonato-3-(3-sulfonatopropyl)indol-1-ium-2-yl]-2-methylprop-2-enylidene]-3-(2-methoxyethyl)-3-methylindole-5-sulfonate
• SMILES: COCCOCCOCCOCCOCCOCC[N+]1=C(C=C(C)C=C2N(CCCCCC(=O)ON3C(=O)CCC3=O)c3ccc(S(=O)(=O)[O-])cc3C2(C)CCOC)C(C)(CCCS(=O)(=O)[O-])c2cc(S(=O)(=O)[O-])ccc21
• InChI: InChI=1S/C51H73N3O20S3/c1-38(35-46-51(3,18-21-67-4)42-37-40(77(64,65)66)11-13-43(42)52(46)19-8-6-7-10-49(57)74-54-47(55)15-16-48(54)56)34-45-50(2,17-9-33-75(58,59)60)41-36-39(76(61,62)63)12-14-44(41)53(45)20-22-69-25-26-71-29-30-73-32-31-72-28-27-70-24-23-68-5/h11-14,34-37H,6-10,15-33H2,1-5H3,(H2-,58,59,60,61,62,63,64,65,66)/p-2
• InChIKey: IRTMJLNSAZHYHX-UHFFFAOYSA-L
• XLogP: 3.72
• TPSA: 306.14 Ų
• H-Bond Acceptors: 21
• Rotatable Bonds: 36
• Heavy Atoms: 77
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1142.33
LogP ≤ 5	3.72
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	21

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 1-[6-(2,5-dioxopyrrolidin-1-yl)oxy-6-oxohexyl]-2-[3-[1-[2-[2-[2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethyl]-3-methyl-5-sulfonato-3-(3-sulfonatopropyl)indol-1-ium-2-yl]-2-methylprop-2-enylidene]-3-(2-methoxyethyl)-3-methylindole-5-sulfonate?

The IUPAC name of 1-[6-(2,5-dioxopyrrolidin-1-yl)oxy-6-oxohexyl]-2-[3-[1-[2-[2-[2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethyl]-3-methyl-5-sulfonato-3-(3-sulfonatopropyl)indol-1-ium-2-yl]-2-methylprop-2-enylidene]-3-(2-methoxyethyl)-3-methylindole-5-sulfonate (CID 147973221) is 1-[6-(2,5-dioxopyrrolidin-1-yl)oxy-6-oxohexyl]-2-[3-[1-[2-[2-[2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethyl]-3-methyl-5-sulfonato-3-(3-sulfonatopropyl)indol-1-ium-2-yl]-2-methylprop-2-enylidene]-3-(2-methoxyethyl)-3-methylindole-5-sulfonate.

What is the SMILES notation for 1-[6-(2,5-dioxopyrrolidin-1-yl)oxy-6-oxohexyl]-2-[3-[1-[2-[2-[2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethyl]-3-methyl-5-sulfonato-3-(3-sulfonatopropyl)indol-1-ium-2-yl]-2-methylprop-2-enylidene]-3-(2-methoxyethyl)-3-methylindole-5-sulfonate?

The canonical SMILES for 1-[6-(2,5-dioxopyrrolidin-1-yl)oxy-6-oxohexyl]-2-[3-[1-[2-[2-[2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethyl]-3-methyl-5-sulfonato-3-(3-sulfonatopropyl)indol-1-ium-2-yl]-2-methylprop-2-enylidene]-3-(2-methoxyethyl)-3-methylindole-5-sulfonate is COCCOCCOCCOCCOCCOCC[N+]1=C(C=C(C)C=C2N(CCCCCC(=O)ON3C(=O)CCC3=O)c3ccc(S(=O)(=O)[O-])cc3C2(C)CCOC)C(C)(CCCS(=O)(=O)[O-])c2cc(S(=O)(=O)[O-])ccc21.

What is the InChIKey of 1-[6-(2,5-dioxopyrrolidin-1-yl)oxy-6-oxohexyl]-2-[3-[1-[2-[2-[2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethyl]-3-methyl-5-sulfonato-3-(3-sulfonatopropyl)indol-1-ium-2-yl]-2-methylprop-2-enylidene]-3-(2-methoxyethyl)-3-methylindole-5-sulfonate?

The InChIKey is IRTMJLNSAZHYHX-UHFFFAOYSA-L. The full InChI is InChI=1S/C51H73N3O20S3/c1-38(35-46-51(3,18-21-67-4)42-37-40(77(64,65)66)11-13-43(42)52(46)19-8-6-7-10-49(57)74-54-47(55)15-16-48(54)56)34-45-50(2,17-9-33-75(58,59)60)41-36-39(76(61,62)63)12-14-44(41)53(45)20-22-69-25-26-71-29-30-73-32-31-72-28-27-70-24-23-68-5/h11-14,34-37H,6-10,15-33H2,1-5H3,(H2-,58,59,60,61,62,63,64,65,66)/p-2.

What are the key properties of 1-[6-(2,5-dioxopyrrolidin-1-yl)oxy-6-oxohexyl]-2-[3-[1-[2-[2-[2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethyl]-3-methyl-5-sulfonato-3-(3-sulfonatopropyl)indol-1-ium-2-yl]-2-methylprop-2-enylidene]-3-(2-methoxyethyl)-3-methylindole-5-sulfonate?

1-[6-(2,5-dioxopyrrolidin-1-yl)oxy-6-oxohexyl]-2-[3-[1-[2-[2-[2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethyl]-3-methyl-5-sulfonato-3-(3-sulfonatopropyl)indol-1-ium-2-yl]-2-methylprop-2-enylidene]-3-(2-methoxyethyl)-3-methylindole-5-sulfonate has a molecular weight of 1142.33 g/mol, XLogP of 3.72, 36 rotatable bonds, 0 hydrogen bond donors, and 21 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[6-(2,5-dioxopyrrolidin-1-yl)oxy-6-oxohexyl]-2-[3-[1-[2-[2-[2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethyl]-3-methyl-5-sulfonato-3-(3-sulfonatopropyl)indol-1-ium-2-yl]-2-methylprop-2-enylidene]-3-(2-methoxyethyl)-3-methylindole-5-sulfonate is sourced from PubChem (CID 147973221), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).