(2E)-1-[2-[2-[2-[2-[2-[3-(2,5-dioxopyrrolidin-1-yl)oxy-3-oxopropoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethyl]-2-[(2E,5Z)-6-[2-hydroxy-4-[2-[2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethoxy]ethyl-(3-sulfopropyl)amino]phenyl]-7,7-dimethylocta-2,5-dienylidene]-3-methyl-3-(3-sulfopropyl)indole-5-sulfonic acid

C59H91N3O24S3 — CID 129181913

About (2E)-1-[2-[2-[2-[2-[2-[3-(2,5-dioxopyrrolidin-1-yl)oxy-3-oxopropoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethyl]-2-[(2E,5Z)-6-[2-hydroxy-4-[2-[2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethoxy]ethyl-(3-sulfopropyl)amino]phenyl]-7,7-dimethylocta-2,5-dienylidene]-3-methyl-3-(3-sulfopropyl)indole-5-sulfonic acid

(2E)-1-[2-[2-[2-[2-[2-[3-(2,5-dioxopyrrolidin-1-yl)oxy-3-oxopropoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethyl]-2-[(2E,5Z)-6-[2-hydroxy-4-[2-[2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethoxy]ethyl-(3-sulfopropyl)amino]phenyl]-7,7-dimethylocta-2,5-dienylidene]-3-methyl-3-(3-sulfopropyl)indole-5-sulfonic acid (PubChem CID 129181913) has the molecular formula C59H91N3O24S3 and a molecular weight of 1322.57 g/mol. Its IUPAC name is (2E)-1-[2-[2-[2-[2-[2-[3-(2,5-dioxopyrrolidin-1-yl)oxy-3-oxopropoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethyl]-2-[(2E,5Z)-6-[2-hydroxy-4-[2-[2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethoxy]ethyl-(3-sulfopropyl)amino]phenyl]-7,7-dimethylocta-2,5-dienylidene]-3-methyl-3-(3-sulfopropyl)indole-5-sulfonic acid.

Molecular Properties

• Compound Name: (2E)-1-[2-[2-[2-[2-[2-[3-(2,5-dioxopyrrolidin-1-yl)oxy-3-oxopropoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethyl]-2-[(2E,5Z)-6-[2-hydroxy-4-[2-[2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethoxy]ethyl-(3-sulfopropyl)amino]phenyl]-7,7-dimethylocta-2,5-dienylidene]-3-methyl-3-(3-sulfopropyl)indole-5-sulfonic acid
• PubChem CID: 129181913
• Molecular Formula: C59H91N3O24S3
• Molecular Weight: 1322.57 g/mol
• Exact Mass: 1321.52
• IUPAC Name: (2E)-1-[2-[2-[2-[2-[2-[3-(2,5-dioxopyrrolidin-1-yl)oxy-3-oxopropoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethyl]-2-[(2E,5Z)-6-[2-hydroxy-4-[2-[2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethoxy]ethyl-(3-sulfopropyl)amino]phenyl]-7,7-dimethylocta-2,5-dienylidene]-3-methyl-3-(3-sulfopropyl)indole-5-sulfonic acid
• SMILES: COCCOCCOCCOCCOCCN(CCCS(=O)(=O)O)c1ccc(/C(=C\C/C=C/C=C2/N(CCOCCOCCOCCOCCOCCC(=O)ON3C(=O)CCC3=O)c3ccc(S(=O)(=O)O)cc3C2(C)CCCS(=O)(=O)O)C(C)(C)C)c(O)c1
• InChI: InChI=1S/C59H91N3O24S3/c1-58(2,3)50(49-15-13-47(45-53(49)63)60(21-10-44-88(70,71)72)22-25-78-30-33-82-38-41-84-36-35-80-28-27-76-5)11-7-6-8-12-54-59(4,20-9-43-87(67,68)69)51-46-48(89(73,74)75)14-16-52(51)61(54)23-26-79-31-34-83-39-42-85-40-37-81-32-29-77-24-19-57(66)86-62-55(64)17-18-56(62)65/h6,8,11-16,45-46,63H,7,9-10,17-44H2,1-5H3,(H,67,68,69)(H,70,71,72)(H,73,74,75)/b8-6+,50-11+,54-12+
• InChIKey: GRMPXAQLBCRAEG-IKLPVATPSA-N
• XLogP: 5.22
• TPSA: 345.80 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 23
• Rotatable Bonds: 48
• Heavy Atoms: 89
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1322.57
LogP ≤ 5	5.22
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	23

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'anil_di_alk_B(251)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'phthalimide', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (2E)-1-[2-[2-[2-[2-[2-[3-(2,5-dioxopyrrolidin-1-yl)oxy-3-oxopropoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethyl]-2-[(2E,5Z)-6-[2-hydroxy-4-[2-[2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethoxy]ethyl-(3-sulfopropyl)amino]phenyl]-7,7-dimethylocta-2,5-dienylidene]-3-methyl-3-(3-sulfopropyl)indole-5-sulfonic acid?

The IUPAC name of (2E)-1-[2-[2-[2-[2-[2-[3-(2,5-dioxopyrrolidin-1-yl)oxy-3-oxopropoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethyl]-2-[(2E,5Z)-6-[2-hydroxy-4-[2-[2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethoxy]ethyl-(3-sulfopropyl)amino]phenyl]-7,7-dimethylocta-2,5-dienylidene]-3-methyl-3-(3-sulfopropyl)indole-5-sulfonic acid (CID 129181913) is (2E)-1-[2-[2-[2-[2-[2-[3-(2,5-dioxopyrrolidin-1-yl)oxy-3-oxopropoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethyl]-2-[(2E,5Z)-6-[2-hydroxy-4-[2-[2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethoxy]ethyl-(3-sulfopropyl)amino]phenyl]-7,7-dimethylocta-2,5-dienylidene]-3-methyl-3-(3-sulfopropyl)indole-5-sulfonic acid.

What is the SMILES notation for (2E)-1-[2-[2-[2-[2-[2-[3-(2,5-dioxopyrrolidin-1-yl)oxy-3-oxopropoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethyl]-2-[(2E,5Z)-6-[2-hydroxy-4-[2-[2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethoxy]ethyl-(3-sulfopropyl)amino]phenyl]-7,7-dimethylocta-2,5-dienylidene]-3-methyl-3-(3-sulfopropyl)indole-5-sulfonic acid?

The canonical SMILES for (2E)-1-[2-[2-[2-[2-[2-[3-(2,5-dioxopyrrolidin-1-yl)oxy-3-oxopropoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethyl]-2-[(2E,5Z)-6-[2-hydroxy-4-[2-[2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethoxy]ethyl-(3-sulfopropyl)amino]phenyl]-7,7-dimethylocta-2,5-dienylidene]-3-methyl-3-(3-sulfopropyl)indole-5-sulfonic acid is COCCOCCOCCOCCOCCN(CCCS(=O)(=O)O)c1ccc(/C(=C\C/C=C/C=C2/N(CCOCCOCCOCCOCCOCCC(=O)ON3C(=O)CCC3=O)c3ccc(S(=O)(=O)O)cc3C2(C)CCCS(=O)(=O)O)C(C)(C)C)c(O)c1.

What is the InChIKey of (2E)-1-[2-[2-[2-[2-[2-[3-(2,5-dioxopyrrolidin-1-yl)oxy-3-oxopropoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethyl]-2-[(2E,5Z)-6-[2-hydroxy-4-[2-[2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethoxy]ethyl-(3-sulfopropyl)amino]phenyl]-7,7-dimethylocta-2,5-dienylidene]-3-methyl-3-(3-sulfopropyl)indole-5-sulfonic acid?

The InChIKey is GRMPXAQLBCRAEG-IKLPVATPSA-N. The full InChI is InChI=1S/C59H91N3O24S3/c1-58(2,3)50(49-15-13-47(45-53(49)63)60(21-10-44-88(70,71)72)22-25-78-30-33-82-38-41-84-36-35-80-28-27-76-5)11-7-6-8-12-54-59(4,20-9-43-87(67,68)69)51-46-48(89(73,74)75)14-16-52(51)61(54)23-26-79-31-34-83-39-42-85-40-37-81-32-29-77-24-19-57(66)86-62-55(64)17-18-56(62)65/h6,8,11-16,45-46,63H,7,9-10,17-44H2,1-5H3,(H,67,68,69)(H,70,71,72)(H,73,74,75)/b8-6+,50-11+,54-12+.

What are the key properties of (2E)-1-[2-[2-[2-[2-[2-[3-(2,5-dioxopyrrolidin-1-yl)oxy-3-oxopropoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethyl]-2-[(2E,5Z)-6-[2-hydroxy-4-[2-[2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethoxy]ethyl-(3-sulfopropyl)amino]phenyl]-7,7-dimethylocta-2,5-dienylidene]-3-methyl-3-(3-sulfopropyl)indole-5-sulfonic acid?

(2E)-1-[2-[2-[2-[2-[2-[3-(2,5-dioxopyrrolidin-1-yl)oxy-3-oxopropoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethyl]-2-[(2E,5Z)-6-[2-hydroxy-4-[2-[2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethoxy]ethyl-(3-sulfopropyl)amino]phenyl]-7,7-dimethylocta-2,5-dienylidene]-3-methyl-3-(3-sulfopropyl)indole-5-sulfonic acid has a molecular weight of 1322.57 g/mol, XLogP of 5.22, 48 rotatable bonds, 4 hydrogen bond donors, and 23 hydrogen bond acceptors.

Where does this data come from?

All data for (2E)-1-[2-[2-[2-[2-[2-[3-(2,5-dioxopyrrolidin-1-yl)oxy-3-oxopropoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethyl]-2-[(2E,5Z)-6-[2-hydroxy-4-[2-[2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethoxy]ethyl-(3-sulfopropyl)amino]phenyl]-7,7-dimethylocta-2,5-dienylidene]-3-methyl-3-(3-sulfopropyl)indole-5-sulfonic acid is sourced from PubChem (CID 129181913), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).