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

C58H87N3O21S2 — CID 129182216

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

(2Z)-2-[(E)-3-[7-[bis[2-[2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethoxy]ethyl]amino]-2-tert-butyl-2H-chromen-4-yl]prop-2-enylidene]-3-[4-(2,5-dioxopyrrolidin-1-yl)oxy-4-oxobutyl]-3-methyl-1-(3-sulfopropyl)indole-5-sulfonic acid (PubChem CID 129182216) has the molecular formula C58H87N3O21S2 and a molecular weight of 1226.47 g/mol. Its IUPAC name is (2Z)-2-[(E)-3-[7-[bis[2-[2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethoxy]ethyl]amino]-2-tert-butyl-2H-chromen-4-yl]prop-2-enylidene]-3-[4-(2,5-dioxopyrrolidin-1-yl)oxy-4-oxobutyl]-3-methyl-1-(3-sulfopropyl)indole-5-sulfonic acid.

Molecular Properties

• Compound Name: (2Z)-2-[(E)-3-[7-[bis[2-[2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethoxy]ethyl]amino]-2-tert-butyl-2H-chromen-4-yl]prop-2-enylidene]-3-[4-(2,5-dioxopyrrolidin-1-yl)oxy-4-oxobutyl]-3-methyl-1-(3-sulfopropyl)indole-5-sulfonic acid
• PubChem CID: 129182216
• Molecular Formula: C58H87N3O21S2
• Molecular Weight: 1226.47 g/mol
• Exact Mass: 1225.53
• IUPAC Name: (2Z)-2-[(E)-3-[7-[bis[2-[2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethoxy]ethyl]amino]-2-tert-butyl-2H-chromen-4-yl]prop-2-enylidene]-3-[4-(2,5-dioxopyrrolidin-1-yl)oxy-4-oxobutyl]-3-methyl-1-(3-sulfopropyl)indole-5-sulfonic acid
• SMILES: COCCOCCOCCOCCOCCN(CCOCCOCCOCCOCCOC)c1ccc2c(c1)OC(C(C)(C)C)C=C2/C=C/C=C1\N(CCCS(=O)(=O)O)c2ccc(S(=O)(=O)O)cc2C1(C)CCCC(=O)ON1C(=O)CCC1=O
• InChI: InChI=1S/C58H87N3O21S2/c1-57(2,3)53-42-45(10-7-11-52-58(4,19-8-12-56(64)82-61-54(62)17-18-55(61)63)49-44-47(84(68,69)70)14-16-50(49)60(52)20-9-41-83(65,66)67)48-15-13-46(43-51(48)81-53)59(21-23-73-29-31-77-37-39-79-35-33-75-27-25-71-5)22-24-74-30-32-78-38-40-80-36-34-76-28-26-72-6/h7,10-11,13-16,42-44,53H,8-9,12,17-41H2,1-6H3,(H,65,66,67)(H,68,69,70)/b10-7+,52-11-
• InChIKey: SQRXAMDRCUQRGZ-YBRZIZEUSA-N
• XLogP: 5.63
• TPSA: 280.43 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 21
• Rotatable Bonds: 43
• Heavy Atoms: 84
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1226.47
LogP ≤ 5	5.63
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	21

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

The IUPAC name of (2Z)-2-[(E)-3-[7-[bis[2-[2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethoxy]ethyl]amino]-2-tert-butyl-2H-chromen-4-yl]prop-2-enylidene]-3-[4-(2,5-dioxopyrrolidin-1-yl)oxy-4-oxobutyl]-3-methyl-1-(3-sulfopropyl)indole-5-sulfonic acid (CID 129182216) is (2Z)-2-[(E)-3-[7-[bis[2-[2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethoxy]ethyl]amino]-2-tert-butyl-2H-chromen-4-yl]prop-2-enylidene]-3-[4-(2,5-dioxopyrrolidin-1-yl)oxy-4-oxobutyl]-3-methyl-1-(3-sulfopropyl)indole-5-sulfonic acid.

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

The canonical SMILES for (2Z)-2-[(E)-3-[7-[bis[2-[2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethoxy]ethyl]amino]-2-tert-butyl-2H-chromen-4-yl]prop-2-enylidene]-3-[4-(2,5-dioxopyrrolidin-1-yl)oxy-4-oxobutyl]-3-methyl-1-(3-sulfopropyl)indole-5-sulfonic acid is COCCOCCOCCOCCOCCN(CCOCCOCCOCCOCCOC)c1ccc2c(c1)OC(C(C)(C)C)C=C2/C=C/C=C1\N(CCCS(=O)(=O)O)c2ccc(S(=O)(=O)O)cc2C1(C)CCCC(=O)ON1C(=O)CCC1=O.

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

The InChIKey is SQRXAMDRCUQRGZ-YBRZIZEUSA-N. The full InChI is InChI=1S/C58H87N3O21S2/c1-57(2,3)53-42-45(10-7-11-52-58(4,19-8-12-56(64)82-61-54(62)17-18-55(61)63)49-44-47(84(68,69)70)14-16-50(49)60(52)20-9-41-83(65,66)67)48-15-13-46(43-51(48)81-53)59(21-23-73-29-31-77-37-39-79-35-33-75-27-25-71-5)22-24-74-30-32-78-38-40-80-36-34-76-28-26-72-6/h7,10-11,13-16,42-44,53H,8-9,12,17-41H2,1-6H3,(H,65,66,67)(H,68,69,70)/b10-7+,52-11-.

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

(2Z)-2-[(E)-3-[7-[bis[2-[2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethoxy]ethyl]amino]-2-tert-butyl-2H-chromen-4-yl]prop-2-enylidene]-3-[4-(2,5-dioxopyrrolidin-1-yl)oxy-4-oxobutyl]-3-methyl-1-(3-sulfopropyl)indole-5-sulfonic acid has a molecular weight of 1226.47 g/mol, XLogP of 5.63, 43 rotatable bonds, 2 hydrogen bond donors, and 21 hydrogen bond acceptors.

Where does this data come from?

All data for (2Z)-2-[(E)-3-[7-[bis[2-[2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethoxy]ethyl]amino]-2-tert-butyl-2H-chromen-4-yl]prop-2-enylidene]-3-[4-(2,5-dioxopyrrolidin-1-yl)oxy-4-oxobutyl]-3-methyl-1-(3-sulfopropyl)indole-5-sulfonic acid is sourced from PubChem (CID 129182216), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).