[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-methoxyethoxy)ethoxy]ethyl]azanium

C46H67N2O12S+ — CID 140697172

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-methoxyethoxy)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-methoxyethoxy)ethoxy]ethyl]azanium (PubChem CID 140697172) has the molecular formula C46H67N2O12S+ and a molecular weight of 872.11 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-methoxyethoxy)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-methoxyethoxy)ethoxy]ethyl]azanium
• PubChem CID: 140697172
• Molecular Formula: C46H67N2O12S+
• Molecular Weight: 872.11 g/mol
• Exact Mass: 871.44
• 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-methoxyethoxy)ethoxy]ethyl]azanium
• SMILES: COCCOCCOCC[N+](CCOCCOCCOC)=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/C46H66N2O12S/c1-45(2,3)43-32-35(12-11-13-42-46(4,5)39-34-37(61(51,52)53)16-18-40(39)48(42)19-10-8-9-14-44(49)50)38-17-15-36(33-41(38)60-43)47(20-22-56-28-30-58-26-24-54-6)21-23-57-29-31-59-27-25-55-7/h11-13,15-18,32-34H,8-10,14,19-31H2,1-7H3,(H-,49,50,51,52,53)/p+1
• InChIKey: CWXFDFSTOMUCNZ-UHFFFAOYSA-O
• XLogP: 6.40
• TPSA: 166.44 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 11
• Rotatable Bonds: 27
• Heavy Atoms: 61
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	872.11
LogP ≤ 5	6.40
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	11

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-methoxyethoxy)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-methoxyethoxy)ethoxy]ethyl]azanium (CID 140697172) 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-methoxyethoxy)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-methoxyethoxy)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-methoxyethoxy)ethoxy]ethyl]azanium is COCCOCCOCC[N+](CCOCCOCCOC)=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-methoxyethoxy)ethoxy]ethyl]azanium?

The InChIKey is CWXFDFSTOMUCNZ-UHFFFAOYSA-O. The full InChI is InChI=1S/C46H66N2O12S/c1-45(2,3)43-32-35(12-11-13-42-46(4,5)39-34-37(61(51,52)53)16-18-40(39)48(42)19-10-8-9-14-44(49)50)38-17-15-36(33-41(38)60-43)47(20-22-56-28-30-58-26-24-54-6)21-23-57-29-31-59-27-25-55-7/h11-13,15-18,32-34H,8-10,14,19-31H2,1-7H3,(H-,49,50,51,52,53)/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-methoxyethoxy)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-methoxyethoxy)ethoxy]ethyl]azanium has a molecular weight of 872.11 g/mol, XLogP of 6.40, 27 rotatable bonds, 2 hydrogen bond donors, and 11 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-methoxyethoxy)ethoxy]ethyl]azanium is sourced from PubChem (CID 140697172), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).