(2E)-2-[(2E,4E)-5-[1-[2-[2-[2-[3-(2,5-dioxopyrrolidin-1-yl)oxy-3-oxopropoxy]ethoxy]ethoxy]ethyl]-3-methyl-5-sulfonato-3-(3-sulfonatopropyl)indol-1-ium-2-yl]penta-2,4-dienylidene]-1-[2-[2-(2-methoxyethoxy)ethoxy]ethyl]-3-methyl-3-(3-sulfonatopropyl)indole-5-sulfonate

C49H64N3O22S4-3 — CID 153283130

About (2E)-2-[(2E,4E)-5-[1-[2-[2-[2-[3-(2,5-dioxopyrrolidin-1-yl)oxy-3-oxopropoxy]ethoxy]ethoxy]ethyl]-3-methyl-5-sulfonato-3-(3-sulfonatopropyl)indol-1-ium-2-yl]penta-2,4-dienylidene]-1-[2-[2-(2-methoxyethoxy)ethoxy]ethyl]-3-methyl-3-(3-sulfonatopropyl)indole-5-sulfonate

(2E)-2-[(2E,4E)-5-[1-[2-[2-[2-[3-(2,5-dioxopyrrolidin-1-yl)oxy-3-oxopropoxy]ethoxy]ethoxy]ethyl]-3-methyl-5-sulfonato-3-(3-sulfonatopropyl)indol-1-ium-2-yl]penta-2,4-dienylidene]-1-[2-[2-(2-methoxyethoxy)ethoxy]ethyl]-3-methyl-3-(3-sulfonatopropyl)indole-5-sulfonate (PubChem CID 153283130) has the molecular formula C49H64N3O22S4-3 and a molecular weight of 1175.32 g/mol. Its IUPAC name is (2E)-2-[(2E,4E)-5-[1-[2-[2-[2-[3-(2,5-dioxopyrrolidin-1-yl)oxy-3-oxopropoxy]ethoxy]ethoxy]ethyl]-3-methyl-5-sulfonato-3-(3-sulfonatopropyl)indol-1-ium-2-yl]penta-2,4-dienylidene]-1-[2-[2-(2-methoxyethoxy)ethoxy]ethyl]-3-methyl-3-(3-sulfonatopropyl)indole-5-sulfonate.

Molecular Properties

• Compound Name: (2E)-2-[(2E,4E)-5-[1-[2-[2-[2-[3-(2,5-dioxopyrrolidin-1-yl)oxy-3-oxopropoxy]ethoxy]ethoxy]ethyl]-3-methyl-5-sulfonato-3-(3-sulfonatopropyl)indol-1-ium-2-yl]penta-2,4-dienylidene]-1-[2-[2-(2-methoxyethoxy)ethoxy]ethyl]-3-methyl-3-(3-sulfonatopropyl)indole-5-sulfonate
• PubChem CID: 153283130
• Molecular Formula: C49H64N3O22S4-3
• Molecular Weight: 1175.32 g/mol
• Exact Mass: 1174.29
• IUPAC Name: (2E)-2-[(2E,4E)-5-[1-[2-[2-[2-[3-(2,5-dioxopyrrolidin-1-yl)oxy-3-oxopropoxy]ethoxy]ethoxy]ethyl]-3-methyl-5-sulfonato-3-(3-sulfonatopropyl)indol-1-ium-2-yl]penta-2,4-dienylidene]-1-[2-[2-(2-methoxyethoxy)ethoxy]ethyl]-3-methyl-3-(3-sulfonatopropyl)indole-5-sulfonate
• SMILES: COCCOCCOCCN1/C(=C/C=C/C=C/C2=[N+](CCOCCOCCOCCC(=O)ON3C(=O)CCC3=O)c3ccc(S(=O)(=O)[O-])cc3C2(C)CCCS(=O)(=O)[O-])C(C)(CCCS(=O)(=O)[O-])c2cc(S(=O)(=O)[O-])ccc21
• InChI: InChI=1S/C49H67N3O22S4/c1-48(18-7-33-75(56,57)58)39-35-37(77(62,63)64)11-13-41(39)50(20-23-70-28-31-72-26-25-68-3)43(48)9-5-4-6-10-44-49(2,19-8-34-76(59,60)61)40-36-38(78(65,66)67)12-14-42(40)51(44)21-24-71-29-32-73-30-27-69-22-17-47(55)74-52-45(53)15-16-46(52)54/h4-6,9-14,35-36H,7-8,15-34H2,1-3H3,(H3-,56,57,58,59,60,61,62,63,64,65,66,67)/p-3
• InChIKey: YJESCNXCAOQISU-UHFFFAOYSA-K
• XLogP: 2.00
• TPSA: 354.11 Ų
• H-Bond Acceptors: 23
• Rotatable Bonds: 35
• Heavy Atoms: 78
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1175.32
LogP ≤ 5	2.00
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	23

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 (2E)-2-[(2E,4E)-5-[1-[2-[2-[2-[3-(2,5-dioxopyrrolidin-1-yl)oxy-3-oxopropoxy]ethoxy]ethoxy]ethyl]-3-methyl-5-sulfonato-3-(3-sulfonatopropyl)indol-1-ium-2-yl]penta-2,4-dienylidene]-1-[2-[2-(2-methoxyethoxy)ethoxy]ethyl]-3-methyl-3-(3-sulfonatopropyl)indole-5-sulfonate?

The IUPAC name of (2E)-2-[(2E,4E)-5-[1-[2-[2-[2-[3-(2,5-dioxopyrrolidin-1-yl)oxy-3-oxopropoxy]ethoxy]ethoxy]ethyl]-3-methyl-5-sulfonato-3-(3-sulfonatopropyl)indol-1-ium-2-yl]penta-2,4-dienylidene]-1-[2-[2-(2-methoxyethoxy)ethoxy]ethyl]-3-methyl-3-(3-sulfonatopropyl)indole-5-sulfonate (CID 153283130) is (2E)-2-[(2E,4E)-5-[1-[2-[2-[2-[3-(2,5-dioxopyrrolidin-1-yl)oxy-3-oxopropoxy]ethoxy]ethoxy]ethyl]-3-methyl-5-sulfonato-3-(3-sulfonatopropyl)indol-1-ium-2-yl]penta-2,4-dienylidene]-1-[2-[2-(2-methoxyethoxy)ethoxy]ethyl]-3-methyl-3-(3-sulfonatopropyl)indole-5-sulfonate.

What is the SMILES notation for (2E)-2-[(2E,4E)-5-[1-[2-[2-[2-[3-(2,5-dioxopyrrolidin-1-yl)oxy-3-oxopropoxy]ethoxy]ethoxy]ethyl]-3-methyl-5-sulfonato-3-(3-sulfonatopropyl)indol-1-ium-2-yl]penta-2,4-dienylidene]-1-[2-[2-(2-methoxyethoxy)ethoxy]ethyl]-3-methyl-3-(3-sulfonatopropyl)indole-5-sulfonate?

The canonical SMILES for (2E)-2-[(2E,4E)-5-[1-[2-[2-[2-[3-(2,5-dioxopyrrolidin-1-yl)oxy-3-oxopropoxy]ethoxy]ethoxy]ethyl]-3-methyl-5-sulfonato-3-(3-sulfonatopropyl)indol-1-ium-2-yl]penta-2,4-dienylidene]-1-[2-[2-(2-methoxyethoxy)ethoxy]ethyl]-3-methyl-3-(3-sulfonatopropyl)indole-5-sulfonate is COCCOCCOCCN1/C(=C/C=C/C=C/C2=[N+](CCOCCOCCOCCC(=O)ON3C(=O)CCC3=O)c3ccc(S(=O)(=O)[O-])cc3C2(C)CCCS(=O)(=O)[O-])C(C)(CCCS(=O)(=O)[O-])c2cc(S(=O)(=O)[O-])ccc21.

What is the InChIKey of (2E)-2-[(2E,4E)-5-[1-[2-[2-[2-[3-(2,5-dioxopyrrolidin-1-yl)oxy-3-oxopropoxy]ethoxy]ethoxy]ethyl]-3-methyl-5-sulfonato-3-(3-sulfonatopropyl)indol-1-ium-2-yl]penta-2,4-dienylidene]-1-[2-[2-(2-methoxyethoxy)ethoxy]ethyl]-3-methyl-3-(3-sulfonatopropyl)indole-5-sulfonate?

The InChIKey is YJESCNXCAOQISU-UHFFFAOYSA-K. The full InChI is InChI=1S/C49H67N3O22S4/c1-48(18-7-33-75(56,57)58)39-35-37(77(62,63)64)11-13-41(39)50(20-23-70-28-31-72-26-25-68-3)43(48)9-5-4-6-10-44-49(2,19-8-34-76(59,60)61)40-36-38(78(65,66)67)12-14-42(40)51(44)21-24-71-29-32-73-30-27-69-22-17-47(55)74-52-45(53)15-16-46(52)54/h4-6,9-14,35-36H,7-8,15-34H2,1-3H3,(H3-,56,57,58,59,60,61,62,63,64,65,66,67)/p-3.

What are the key properties of (2E)-2-[(2E,4E)-5-[1-[2-[2-[2-[3-(2,5-dioxopyrrolidin-1-yl)oxy-3-oxopropoxy]ethoxy]ethoxy]ethyl]-3-methyl-5-sulfonato-3-(3-sulfonatopropyl)indol-1-ium-2-yl]penta-2,4-dienylidene]-1-[2-[2-(2-methoxyethoxy)ethoxy]ethyl]-3-methyl-3-(3-sulfonatopropyl)indole-5-sulfonate?

(2E)-2-[(2E,4E)-5-[1-[2-[2-[2-[3-(2,5-dioxopyrrolidin-1-yl)oxy-3-oxopropoxy]ethoxy]ethoxy]ethyl]-3-methyl-5-sulfonato-3-(3-sulfonatopropyl)indol-1-ium-2-yl]penta-2,4-dienylidene]-1-[2-[2-(2-methoxyethoxy)ethoxy]ethyl]-3-methyl-3-(3-sulfonatopropyl)indole-5-sulfonate has a molecular weight of 1175.32 g/mol, XLogP of 2.00, 35 rotatable bonds, 0 hydrogen bond donors, and 23 hydrogen bond acceptors.

Where does this data come from?

All data for (2E)-2-[(2E,4E)-5-[1-[2-[2-[2-[3-(2,5-dioxopyrrolidin-1-yl)oxy-3-oxopropoxy]ethoxy]ethoxy]ethyl]-3-methyl-5-sulfonato-3-(3-sulfonatopropyl)indol-1-ium-2-yl]penta-2,4-dienylidene]-1-[2-[2-(2-methoxyethoxy)ethoxy]ethyl]-3-methyl-3-(3-sulfonatopropyl)indole-5-sulfonate is sourced from PubChem (CID 153283130), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).