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

C42H59N2O13S2+ — CID 140789714

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

[2-tert-butyl-4-[(E,3Z)-3-[3-(3-carboxypropyl)-3-methyl-5-sulfo-1-(3-sulfopropyl)indol-2-ylidene]prop-1-enyl]chromen-7-ylidene]-bis[2-(2-methoxyethoxy)ethyl]azanium (PubChem CID 140789714) has the molecular formula C42H59N2O13S2+ and a molecular weight of 864.07 g/mol. Its IUPAC name is [2-tert-butyl-4-[(E,3Z)-3-[3-(3-carboxypropyl)-3-methyl-5-sulfo-1-(3-sulfopropyl)indol-2-ylidene]prop-1-enyl]chromen-7-ylidene]-bis[2-(2-methoxyethoxy)ethyl]azanium.

Molecular Properties

• Compound Name: [2-tert-butyl-4-[(E,3Z)-3-[3-(3-carboxypropyl)-3-methyl-5-sulfo-1-(3-sulfopropyl)indol-2-ylidene]prop-1-enyl]chromen-7-ylidene]-bis[2-(2-methoxyethoxy)ethyl]azanium
• PubChem CID: 140789714
• Molecular Formula: C42H59N2O13S2+
• Molecular Weight: 864.07 g/mol
• Exact Mass: 863.35
• IUPAC Name: [2-tert-butyl-4-[(E,3Z)-3-[3-(3-carboxypropyl)-3-methyl-5-sulfo-1-(3-sulfopropyl)indol-2-ylidene]prop-1-enyl]chromen-7-ylidene]-bis[2-(2-methoxyethoxy)ethyl]azanium
• SMILES: COCCOCC[N+](CCOCCOC)=c1ccc2c(/C=C/C=C3\N(CCCS(=O)(=O)O)c4ccc(S(=O)(=O)O)cc4C3(C)CCCC(=O)O)cc(C(C)(C)C)oc-2c1
• InChI: InChI=1S/C42H58N2O13S2/c1-41(2,3)39-28-31(34-15-13-32(29-37(34)57-39)43(19-21-55-25-23-53-5)20-22-56-26-24-54-6)10-7-11-38-42(4,17-8-12-40(45)46)35-30-33(59(50,51)52)14-16-36(35)44(38)18-9-27-58(47,48)49/h7,10-11,13-16,28-30H,8-9,12,17-27H2,1-6H3,(H2-,45,46,47,48,49,50,51,52)/p+1
• InChIKey: VVEYHRCMZMQOKD-UHFFFAOYSA-O
• XLogP: 5.23
• TPSA: 202.35 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 11
• Rotatable Bonds: 23
• Heavy Atoms: 59
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	864.07
LogP ≤ 5	5.23
H-Bond Donors ≤ 5	3
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,3Z)-3-[3-(3-carboxypropyl)-3-methyl-5-sulfo-1-(3-sulfopropyl)indol-2-ylidene]prop-1-enyl]chromen-7-ylidene]-bis[2-(2-methoxyethoxy)ethyl]azanium?

The IUPAC name of [2-tert-butyl-4-[(E,3Z)-3-[3-(3-carboxypropyl)-3-methyl-5-sulfo-1-(3-sulfopropyl)indol-2-ylidene]prop-1-enyl]chromen-7-ylidene]-bis[2-(2-methoxyethoxy)ethyl]azanium (CID 140789714) is [2-tert-butyl-4-[(E,3Z)-3-[3-(3-carboxypropyl)-3-methyl-5-sulfo-1-(3-sulfopropyl)indol-2-ylidene]prop-1-enyl]chromen-7-ylidene]-bis[2-(2-methoxyethoxy)ethyl]azanium.

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

The canonical SMILES for [2-tert-butyl-4-[(E,3Z)-3-[3-(3-carboxypropyl)-3-methyl-5-sulfo-1-(3-sulfopropyl)indol-2-ylidene]prop-1-enyl]chromen-7-ylidene]-bis[2-(2-methoxyethoxy)ethyl]azanium is COCCOCC[N+](CCOCCOC)=c1ccc2c(/C=C/C=C3\N(CCCS(=O)(=O)O)c4ccc(S(=O)(=O)O)cc4C3(C)CCCC(=O)O)cc(C(C)(C)C)oc-2c1.

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

The InChIKey is VVEYHRCMZMQOKD-UHFFFAOYSA-O. The full InChI is InChI=1S/C42H58N2O13S2/c1-41(2,3)39-28-31(34-15-13-32(29-37(34)57-39)43(19-21-55-25-23-53-5)20-22-56-26-24-54-6)10-7-11-38-42(4,17-8-12-40(45)46)35-30-33(59(50,51)52)14-16-36(35)44(38)18-9-27-58(47,48)49/h7,10-11,13-16,28-30H,8-9,12,17-27H2,1-6H3,(H2-,45,46,47,48,49,50,51,52)/p+1.

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

[2-tert-butyl-4-[(E,3Z)-3-[3-(3-carboxypropyl)-3-methyl-5-sulfo-1-(3-sulfopropyl)indol-2-ylidene]prop-1-enyl]chromen-7-ylidene]-bis[2-(2-methoxyethoxy)ethyl]azanium has a molecular weight of 864.07 g/mol, XLogP of 5.23, 23 rotatable bonds, 3 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for [2-tert-butyl-4-[(E,3Z)-3-[3-(3-carboxypropyl)-3-methyl-5-sulfo-1-(3-sulfopropyl)indol-2-ylidene]prop-1-enyl]chromen-7-ylidene]-bis[2-(2-methoxyethoxy)ethyl]azanium is sourced from PubChem (CID 140789714), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).