[2-tert-butyl-4-[(E,3E)-3-[1-(5-carboxypentyl)-3,3-dimethyl-5-sulfoindol-2-ylidene]prop-1-enyl]chromen-7-ylidene]-bis[2-[2-[2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethyl]azanium

C58H91N2O18S+ — CID 140697368

About [2-tert-butyl-4-[(E,3E)-3-[1-(5-carboxypentyl)-3,3-dimethyl-5-sulfoindol-2-ylidene]prop-1-enyl]chromen-7-ylidene]-bis[2-[2-[2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethyl]azanium

[2-tert-butyl-4-[(E,3E)-3-[1-(5-carboxypentyl)-3,3-dimethyl-5-sulfoindol-2-ylidene]prop-1-enyl]chromen-7-ylidene]-bis[2-[2-[2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethyl]azanium (PubChem CID 140697368) has the molecular formula C58H91N2O18S+ and a molecular weight of 1136.43 g/mol. Its IUPAC name is [2-tert-butyl-4-[(E,3E)-3-[1-(5-carboxypentyl)-3,3-dimethyl-5-sulfoindol-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: [2-tert-butyl-4-[(E,3E)-3-[1-(5-carboxypentyl)-3,3-dimethyl-5-sulfoindol-2-ylidene]prop-1-enyl]chromen-7-ylidene]-bis[2-[2-[2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethyl]azanium
• PubChem CID: 140697368
• Molecular Formula: C58H91N2O18S+
• Molecular Weight: 1136.43 g/mol
• Exact Mass: 1135.60
• IUPAC Name: [2-tert-butyl-4-[(E,3E)-3-[1-(5-carboxypentyl)-3,3-dimethyl-5-sulfoindol-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=C3/N(CCCCCC(=O)O)c4ccc(S(=O)(=O)O)cc4C3(C)C)cc(C(C)(C)C)oc-2c1
• InChI: InChI=1S/C58H90N2O18S/c1-57(2,3)55-44-47(12-11-13-54-58(4,5)51-46-49(79(63,64)65)16-18-52(51)60(54)19-10-8-9-14-56(61)62)50-17-15-48(45-53(50)78-55)59(20-22-68-28-30-72-36-38-76-42-40-74-34-32-70-26-24-66-6)21-23-69-29-31-73-37-39-77-43-41-75-35-33-71-27-25-67-7/h11-13,15-18,44-46H,8-10,14,19-43H2,1-7H3,(H-,61,62,63,64,65)/p+1
• InChIKey: BCFHDEUWUZUNCU-UHFFFAOYSA-O
• XLogP: 6.50
• TPSA: 221.82 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 17
• Rotatable Bonds: 45
• Heavy Atoms: 79
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1136.43
LogP ≤ 5	6.50
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	17

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 [2-tert-butyl-4-[(E,3E)-3-[1-(5-carboxypentyl)-3,3-dimethyl-5-sulfoindol-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 [2-tert-butyl-4-[(E,3E)-3-[1-(5-carboxypentyl)-3,3-dimethyl-5-sulfoindol-2-ylidene]prop-1-enyl]chromen-7-ylidene]-bis[2-[2-[2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethyl]azanium (CID 140697368) is [2-tert-butyl-4-[(E,3E)-3-[1-(5-carboxypentyl)-3,3-dimethyl-5-sulfoindol-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 [2-tert-butyl-4-[(E,3E)-3-[1-(5-carboxypentyl)-3,3-dimethyl-5-sulfoindol-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 [2-tert-butyl-4-[(E,3E)-3-[1-(5-carboxypentyl)-3,3-dimethyl-5-sulfoindol-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=C3/N(CCCCCC(=O)O)c4ccc(S(=O)(=O)O)cc4C3(C)C)cc(C(C)(C)C)oc-2c1.

What is the InChIKey of [2-tert-butyl-4-[(E,3E)-3-[1-(5-carboxypentyl)-3,3-dimethyl-5-sulfoindol-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 BCFHDEUWUZUNCU-UHFFFAOYSA-O. The full InChI is InChI=1S/C58H90N2O18S/c1-57(2,3)55-44-47(12-11-13-54-58(4,5)51-46-49(79(63,64)65)16-18-52(51)60(54)19-10-8-9-14-56(61)62)50-17-15-48(45-53(50)78-55)59(20-22-68-28-30-72-36-38-76-42-40-74-34-32-70-26-24-66-6)21-23-69-29-31-73-37-39-77-43-41-75-35-33-71-27-25-67-7/h11-13,15-18,44-46H,8-10,14,19-43H2,1-7H3,(H-,61,62,63,64,65)/p+1.

What are the key properties of [2-tert-butyl-4-[(E,3E)-3-[1-(5-carboxypentyl)-3,3-dimethyl-5-sulfoindol-2-ylidene]prop-1-enyl]chromen-7-ylidene]-bis[2-[2-[2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethyl]azanium?

[2-tert-butyl-4-[(E,3E)-3-[1-(5-carboxypentyl)-3,3-dimethyl-5-sulfoindol-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 1136.43 g/mol, XLogP of 6.50, 45 rotatable bonds, 2 hydrogen bond donors, and 17 hydrogen bond acceptors.

Where does this data come from?

All data for [2-tert-butyl-4-[(E,3E)-3-[1-(5-carboxypentyl)-3,3-dimethyl-5-sulfoindol-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 140697368), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).