[4-tert-butyl-2-[3-[3-(3-carboxypropyl)-3-methyl-5-sulfo-1-(3-sulfopropyl)indol-2-ylidene]prop-1-enyl]chromen-7-ylidene]-bis[2-[2-[2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethyl]azanium

C58H91N2O21S2+ — CID 123928766

About [4-tert-butyl-2-[3-[3-(3-carboxypropyl)-3-methyl-5-sulfo-1-(3-sulfopropyl)indol-2-ylidene]prop-1-enyl]chromen-7-ylidene]-bis[2-[2-[2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethyl]azanium

[4-tert-butyl-2-[3-[3-(3-carboxypropyl)-3-methyl-5-sulfo-1-(3-sulfopropyl)indol-2-ylidene]prop-1-enyl]chromen-7-ylidene]-bis[2-[2-[2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethyl]azanium (PubChem CID 123928766) has the molecular formula C58H91N2O21S2+ and a molecular weight of 1216.49 g/mol. Its IUPAC name is [4-tert-butyl-2-[3-[3-(3-carboxypropyl)-3-methyl-5-sulfo-1-(3-sulfopropyl)indol-2-ylidene]prop-1-enyl]chromen-7-ylidene]-bis[2-[2-[2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethyl]azanium.

Molecular Properties

• Compound Name: [4-tert-butyl-2-[3-[3-(3-carboxypropyl)-3-methyl-5-sulfo-1-(3-sulfopropyl)indol-2-ylidene]prop-1-enyl]chromen-7-ylidene]-bis[2-[2-[2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethyl]azanium
• PubChem CID: 123928766
• Molecular Formula: C58H91N2O21S2+
• Molecular Weight: 1216.49 g/mol
• Exact Mass: 1215.56
• IUPAC Name: [4-tert-butyl-2-[3-[3-(3-carboxypropyl)-3-methyl-5-sulfo-1-(3-sulfopropyl)indol-2-ylidene]prop-1-enyl]chromen-7-ylidene]-bis[2-[2-[2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethyl]azanium
• SMILES: COCCOCCOCCOCCOCCOCC[N+](CCOCCOCCOCCOCCOCCOC)=c1ccc2c(C(C)(C)C)cc(C=CC=C3N(CCCS(=O)(=O)O)c4ccc(S(=O)(=O)O)cc4C3(C)CCCC(=O)O)oc-2c1
• InChI: InChI=1S/C58H90N2O21S2/c1-57(2,3)51-45-48(10-7-11-55-58(4,17-8-12-56(61)62)52-46-49(83(66,67)68)14-16-53(52)60(55)18-9-43-82(63,64)65)81-54-44-47(13-15-50(51)54)59(19-21-71-27-29-75-35-37-79-41-39-77-33-31-73-25-23-69-5)20-22-72-28-30-76-36-38-80-42-40-78-34-32-74-26-24-70-6/h7,10-11,13-16,44-46H,8-9,12,17-43H2,1-6H3,(H2-,61,62,63,64,65,66,67,68)/p+1
• InChIKey: BRKBYMIVYIEINT-UHFFFAOYSA-O
• XLogP: 5.37
• TPSA: 276.19 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 19
• Rotatable Bonds: 47
• Heavy Atoms: 83
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1216.49
LogP ≤ 5	5.37
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	19

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', '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 [4-tert-butyl-2-[3-[3-(3-carboxypropyl)-3-methyl-5-sulfo-1-(3-sulfopropyl)indol-2-ylidene]prop-1-enyl]chromen-7-ylidene]-bis[2-[2-[2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethyl]azanium?

The IUPAC name of [4-tert-butyl-2-[3-[3-(3-carboxypropyl)-3-methyl-5-sulfo-1-(3-sulfopropyl)indol-2-ylidene]prop-1-enyl]chromen-7-ylidene]-bis[2-[2-[2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethyl]azanium (CID 123928766) is [4-tert-butyl-2-[3-[3-(3-carboxypropyl)-3-methyl-5-sulfo-1-(3-sulfopropyl)indol-2-ylidene]prop-1-enyl]chromen-7-ylidene]-bis[2-[2-[2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethyl]azanium.

What is the SMILES notation for [4-tert-butyl-2-[3-[3-(3-carboxypropyl)-3-methyl-5-sulfo-1-(3-sulfopropyl)indol-2-ylidene]prop-1-enyl]chromen-7-ylidene]-bis[2-[2-[2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethyl]azanium?

The canonical SMILES for [4-tert-butyl-2-[3-[3-(3-carboxypropyl)-3-methyl-5-sulfo-1-(3-sulfopropyl)indol-2-ylidene]prop-1-enyl]chromen-7-ylidene]-bis[2-[2-[2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethyl]azanium is COCCOCCOCCOCCOCCOCC[N+](CCOCCOCCOCCOCCOCCOC)=c1ccc2c(C(C)(C)C)cc(C=CC=C3N(CCCS(=O)(=O)O)c4ccc(S(=O)(=O)O)cc4C3(C)CCCC(=O)O)oc-2c1.

What is the InChIKey of [4-tert-butyl-2-[3-[3-(3-carboxypropyl)-3-methyl-5-sulfo-1-(3-sulfopropyl)indol-2-ylidene]prop-1-enyl]chromen-7-ylidene]-bis[2-[2-[2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethyl]azanium?

The InChIKey is BRKBYMIVYIEINT-UHFFFAOYSA-O. The full InChI is InChI=1S/C58H90N2O21S2/c1-57(2,3)51-45-48(10-7-11-55-58(4,17-8-12-56(61)62)52-46-49(83(66,67)68)14-16-53(52)60(55)18-9-43-82(63,64)65)81-54-44-47(13-15-50(51)54)59(19-21-71-27-29-75-35-37-79-41-39-77-33-31-73-25-23-69-5)20-22-72-28-30-76-36-38-80-42-40-78-34-32-74-26-24-70-6/h7,10-11,13-16,44-46H,8-9,12,17-43H2,1-6H3,(H2-,61,62,63,64,65,66,67,68)/p+1.

What are the key properties of [4-tert-butyl-2-[3-[3-(3-carboxypropyl)-3-methyl-5-sulfo-1-(3-sulfopropyl)indol-2-ylidene]prop-1-enyl]chromen-7-ylidene]-bis[2-[2-[2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethyl]azanium?

[4-tert-butyl-2-[3-[3-(3-carboxypropyl)-3-methyl-5-sulfo-1-(3-sulfopropyl)indol-2-ylidene]prop-1-enyl]chromen-7-ylidene]-bis[2-[2-[2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethyl]azanium has a molecular weight of 1216.49 g/mol, XLogP of 5.37, 47 rotatable bonds, 3 hydrogen bond donors, and 19 hydrogen bond acceptors.

Where does this data come from?

All data for [4-tert-butyl-2-[3-[3-(3-carboxypropyl)-3-methyl-5-sulfo-1-(3-sulfopropyl)indol-2-ylidene]prop-1-enyl]chromen-7-ylidene]-bis[2-[2-[2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethyl]azanium is sourced from PubChem (CID 123928766), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).