(2E)-2-[(E)-3-[4-tert-butyl-7-[ethyl(3-sulfopropyl)amino]-2H-chromen-2-yl]prop-2-enylidene]-1-[2-[2-[2-[2-[2-[2-[3-(2,5-dioxopyrrolidin-1-yl)oxy-3-oxopropoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethyl]-3-methyl-3-(3-sulfopropyl)indole-5-sulfonic acid

C52H75N3O20S3 — CID 129181983

About (2E)-2-[(E)-3-[4-tert-butyl-7-[ethyl(3-sulfopropyl)amino]-2H-chromen-2-yl]prop-2-enylidene]-1-[2-[2-[2-[2-[2-[2-[3-(2,5-dioxopyrrolidin-1-yl)oxy-3-oxopropoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethyl]-3-methyl-3-(3-sulfopropyl)indole-5-sulfonic acid

(2E)-2-[(E)-3-[4-tert-butyl-7-[ethyl(3-sulfopropyl)amino]-2H-chromen-2-yl]prop-2-enylidene]-1-[2-[2-[2-[2-[2-[2-[3-(2,5-dioxopyrrolidin-1-yl)oxy-3-oxopropoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethyl]-3-methyl-3-(3-sulfopropyl)indole-5-sulfonic acid (PubChem CID 129181983) has the molecular formula C52H75N3O20S3 and a molecular weight of 1158.37 g/mol. Its IUPAC name is (2E)-2-[(E)-3-[4-tert-butyl-7-[ethyl(3-sulfopropyl)amino]-2H-chromen-2-yl]prop-2-enylidene]-1-[2-[2-[2-[2-[2-[2-[3-(2,5-dioxopyrrolidin-1-yl)oxy-3-oxopropoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethyl]-3-methyl-3-(3-sulfopropyl)indole-5-sulfonic acid.

Molecular Properties

• Compound Name: (2E)-2-[(E)-3-[4-tert-butyl-7-[ethyl(3-sulfopropyl)amino]-2H-chromen-2-yl]prop-2-enylidene]-1-[2-[2-[2-[2-[2-[2-[3-(2,5-dioxopyrrolidin-1-yl)oxy-3-oxopropoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethyl]-3-methyl-3-(3-sulfopropyl)indole-5-sulfonic acid
• PubChem CID: 129181983
• Molecular Formula: C52H75N3O20S3
• Molecular Weight: 1158.37 g/mol
• Exact Mass: 1157.41
• IUPAC Name: (2E)-2-[(E)-3-[4-tert-butyl-7-[ethyl(3-sulfopropyl)amino]-2H-chromen-2-yl]prop-2-enylidene]-1-[2-[2-[2-[2-[2-[2-[3-(2,5-dioxopyrrolidin-1-yl)oxy-3-oxopropoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethyl]-3-methyl-3-(3-sulfopropyl)indole-5-sulfonic acid
• SMILES: CCN(CCCS(=O)(=O)O)c1ccc2c(c1)OC(/C=C/C=C1/N(CCOCCOCCOCCOCCOCCOCCC(=O)ON3C(=O)CCC3=O)c3ccc(S(=O)(=O)O)cc3C1(C)CCCS(=O)(=O)O)C=C2C(C)(C)C
• InChI: InChI=1S/C52H75N3O20S3/c1-6-53(20-9-35-77(62,63)64)39-12-14-42-43(51(2,3)4)37-40(74-46(42)36-39)10-7-11-47-52(5,19-8-34-76(59,60)61)44-38-41(78(65,66)67)13-15-45(44)54(47)21-23-69-25-27-71-29-31-73-33-32-72-30-28-70-26-24-68-22-18-50(58)75-55-48(56)16-17-49(55)57/h7,10-15,36-38,40H,6,8-9,16-35H2,1-5H3,(H,59,60,61)(H,62,63,64)(H,65,66,67)/b10-7+,47-11+
• InChIKey: GLLJQIFTUFFSBP-QDAGBICWSA-N
• XLogP: 5.21
• TPSA: 297.88 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 19
• Rotatable Bonds: 35
• Heavy Atoms: 78
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1158.37
LogP ≤ 5	5.21
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	19

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)-2-[(E)-3-[4-tert-butyl-7-[ethyl(3-sulfopropyl)amino]-2H-chromen-2-yl]prop-2-enylidene]-1-[2-[2-[2-[2-[2-[2-[3-(2,5-dioxopyrrolidin-1-yl)oxy-3-oxopropoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethyl]-3-methyl-3-(3-sulfopropyl)indole-5-sulfonic acid?

The IUPAC name of (2E)-2-[(E)-3-[4-tert-butyl-7-[ethyl(3-sulfopropyl)amino]-2H-chromen-2-yl]prop-2-enylidene]-1-[2-[2-[2-[2-[2-[2-[3-(2,5-dioxopyrrolidin-1-yl)oxy-3-oxopropoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethyl]-3-methyl-3-(3-sulfopropyl)indole-5-sulfonic acid (CID 129181983) is (2E)-2-[(E)-3-[4-tert-butyl-7-[ethyl(3-sulfopropyl)amino]-2H-chromen-2-yl]prop-2-enylidene]-1-[2-[2-[2-[2-[2-[2-[3-(2,5-dioxopyrrolidin-1-yl)oxy-3-oxopropoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethyl]-3-methyl-3-(3-sulfopropyl)indole-5-sulfonic acid.

What is the SMILES notation for (2E)-2-[(E)-3-[4-tert-butyl-7-[ethyl(3-sulfopropyl)amino]-2H-chromen-2-yl]prop-2-enylidene]-1-[2-[2-[2-[2-[2-[2-[3-(2,5-dioxopyrrolidin-1-yl)oxy-3-oxopropoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethyl]-3-methyl-3-(3-sulfopropyl)indole-5-sulfonic acid?

The canonical SMILES for (2E)-2-[(E)-3-[4-tert-butyl-7-[ethyl(3-sulfopropyl)amino]-2H-chromen-2-yl]prop-2-enylidene]-1-[2-[2-[2-[2-[2-[2-[3-(2,5-dioxopyrrolidin-1-yl)oxy-3-oxopropoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethyl]-3-methyl-3-(3-sulfopropyl)indole-5-sulfonic acid is CCN(CCCS(=O)(=O)O)c1ccc2c(c1)OC(/C=C/C=C1/N(CCOCCOCCOCCOCCOCCOCCC(=O)ON3C(=O)CCC3=O)c3ccc(S(=O)(=O)O)cc3C1(C)CCCS(=O)(=O)O)C=C2C(C)(C)C.

What is the InChIKey of (2E)-2-[(E)-3-[4-tert-butyl-7-[ethyl(3-sulfopropyl)amino]-2H-chromen-2-yl]prop-2-enylidene]-1-[2-[2-[2-[2-[2-[2-[3-(2,5-dioxopyrrolidin-1-yl)oxy-3-oxopropoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethyl]-3-methyl-3-(3-sulfopropyl)indole-5-sulfonic acid?

The InChIKey is GLLJQIFTUFFSBP-QDAGBICWSA-N. The full InChI is InChI=1S/C52H75N3O20S3/c1-6-53(20-9-35-77(62,63)64)39-12-14-42-43(51(2,3)4)37-40(74-46(42)36-39)10-7-11-47-52(5,19-8-34-76(59,60)61)44-38-41(78(65,66)67)13-15-45(44)54(47)21-23-69-25-27-71-29-31-73-33-32-72-30-28-70-26-24-68-22-18-50(58)75-55-48(56)16-17-49(55)57/h7,10-15,36-38,40H,6,8-9,16-35H2,1-5H3,(H,59,60,61)(H,62,63,64)(H,65,66,67)/b10-7+,47-11+.

What are the key properties of (2E)-2-[(E)-3-[4-tert-butyl-7-[ethyl(3-sulfopropyl)amino]-2H-chromen-2-yl]prop-2-enylidene]-1-[2-[2-[2-[2-[2-[2-[3-(2,5-dioxopyrrolidin-1-yl)oxy-3-oxopropoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethyl]-3-methyl-3-(3-sulfopropyl)indole-5-sulfonic acid?

(2E)-2-[(E)-3-[4-tert-butyl-7-[ethyl(3-sulfopropyl)amino]-2H-chromen-2-yl]prop-2-enylidene]-1-[2-[2-[2-[2-[2-[2-[3-(2,5-dioxopyrrolidin-1-yl)oxy-3-oxopropoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethyl]-3-methyl-3-(3-sulfopropyl)indole-5-sulfonic acid has a molecular weight of 1158.37 g/mol, XLogP of 5.21, 35 rotatable bonds, 3 hydrogen bond donors, and 19 hydrogen bond acceptors.

Where does this data come from?

All data for (2E)-2-[(E)-3-[4-tert-butyl-7-[ethyl(3-sulfopropyl)amino]-2H-chromen-2-yl]prop-2-enylidene]-1-[2-[2-[2-[2-[2-[2-[3-(2,5-dioxopyrrolidin-1-yl)oxy-3-oxopropoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethyl]-3-methyl-3-(3-sulfopropyl)indole-5-sulfonic acid is sourced from PubChem (CID 129181983), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).