[4-tert-butyl-2-[(E,3E)-3-[1-(5-carboxypentyl)-3-methyl-5-sulfo-3-(3-sulfopropyl)indol-2-ylidene]prop-1-enyl]chromen-7-ylidene]-[2-[2-[2-(2-hydroxyethoxy)ethoxy]ethoxy]ethyl]-[2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethyl]azanium;ethane

C53H83N2O17S2+ — CID 144584065

About [4-tert-butyl-2-[(E,3E)-3-[1-(5-carboxypentyl)-3-methyl-5-sulfo-3-(3-sulfopropyl)indol-2-ylidene]prop-1-enyl]chromen-7-ylidene]-[2-[2-[2-(2-hydroxyethoxy)ethoxy]ethoxy]ethyl]-[2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethyl]azanium;ethane

[4-tert-butyl-2-[(E,3E)-3-[1-(5-carboxypentyl)-3-methyl-5-sulfo-3-(3-sulfopropyl)indol-2-ylidene]prop-1-enyl]chromen-7-ylidene]-[2-[2-[2-(2-hydroxyethoxy)ethoxy]ethoxy]ethyl]-[2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethyl]azanium;ethane (PubChem CID 144584065) has the molecular formula C53H83N2O17S2+ and a molecular weight of 1084.38 g/mol. Its IUPAC name is [4-tert-butyl-2-[(E,3E)-3-[1-(5-carboxypentyl)-3-methyl-5-sulfo-3-(3-sulfopropyl)indol-2-ylidene]prop-1-enyl]chromen-7-ylidene]-[2-[2-[2-(2-hydroxyethoxy)ethoxy]ethoxy]ethyl]-[2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethyl]azanium;ethane.

Molecular Properties

• Compound Name: [4-tert-butyl-2-[(E,3E)-3-[1-(5-carboxypentyl)-3-methyl-5-sulfo-3-(3-sulfopropyl)indol-2-ylidene]prop-1-enyl]chromen-7-ylidene]-[2-[2-[2-(2-hydroxyethoxy)ethoxy]ethoxy]ethyl]-[2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethyl]azanium;ethane
• PubChem CID: 144584065
• Molecular Formula: C53H83N2O17S2+
• Molecular Weight: 1084.38 g/mol
• Exact Mass: 1083.51
• IUPAC Name: [4-tert-butyl-2-[(E,3E)-3-[1-(5-carboxypentyl)-3-methyl-5-sulfo-3-(3-sulfopropyl)indol-2-ylidene]prop-1-enyl]chromen-7-ylidene]-[2-[2-[2-(2-hydroxyethoxy)ethoxy]ethoxy]ethyl]-[2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethyl]azanium;ethane
• SMILES: CC.COCCOCCOCCOCC/[N+](CCOCCOCCOCCO)=c1\ccc2c(C(C)(C)C)cc(/C=C/C=C3/N(CCCCCC(=O)O)c4ccc(S(=O)(=O)O)cc4C3(C)CCCS(=O)(=O)O)oc-2c1
• InChI: InChI=1S/C51H76N2O17S2.C2H6/c1-50(2,3)44-38-41(11-9-12-48-51(4,18-10-36-71(57,58)59)45-39-42(72(60,61)62)15-17-46(45)53(48)19-8-6-7-13-49(55)56)70-47-37-40(14-16-43(44)47)52(20-23-64-28-31-68-33-30-66-25-22-54)21-24-65-29-32-69-35-34-67-27-26-63-5;1-2/h9,11-12,14-17,37-39,54H,6-8,10,13,18-36H2,1-5H3,(H2-,55,56,57,58,59,60,61,62);1-2H3/p+1
• InChIKey: XNQCMRUUDLGNDJ-UHFFFAOYSA-O
• XLogP: 6.45
• TPSA: 250.27 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 15
• Rotatable Bonds: 36
• Heavy Atoms: 74
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1084.38
LogP ≤ 5	6.45
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	15

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-[(E,3E)-3-[1-(5-carboxypentyl)-3-methyl-5-sulfo-3-(3-sulfopropyl)indol-2-ylidene]prop-1-enyl]chromen-7-ylidene]-[2-[2-[2-(2-hydroxyethoxy)ethoxy]ethoxy]ethyl]-[2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethyl]azanium;ethane?

The IUPAC name of [4-tert-butyl-2-[(E,3E)-3-[1-(5-carboxypentyl)-3-methyl-5-sulfo-3-(3-sulfopropyl)indol-2-ylidene]prop-1-enyl]chromen-7-ylidene]-[2-[2-[2-(2-hydroxyethoxy)ethoxy]ethoxy]ethyl]-[2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethyl]azanium;ethane (CID 144584065) is [4-tert-butyl-2-[(E,3E)-3-[1-(5-carboxypentyl)-3-methyl-5-sulfo-3-(3-sulfopropyl)indol-2-ylidene]prop-1-enyl]chromen-7-ylidene]-[2-[2-[2-(2-hydroxyethoxy)ethoxy]ethoxy]ethyl]-[2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethyl]azanium;ethane.

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

The canonical SMILES for [4-tert-butyl-2-[(E,3E)-3-[1-(5-carboxypentyl)-3-methyl-5-sulfo-3-(3-sulfopropyl)indol-2-ylidene]prop-1-enyl]chromen-7-ylidene]-[2-[2-[2-(2-hydroxyethoxy)ethoxy]ethoxy]ethyl]-[2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethyl]azanium;ethane is CC.COCCOCCOCCOCC/[N+](CCOCCOCCOCCO)=c1\ccc2c(C(C)(C)C)cc(/C=C/C=C3/N(CCCCCC(=O)O)c4ccc(S(=O)(=O)O)cc4C3(C)CCCS(=O)(=O)O)oc-2c1.

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

The InChIKey is XNQCMRUUDLGNDJ-UHFFFAOYSA-O. The full InChI is InChI=1S/C51H76N2O17S2.C2H6/c1-50(2,3)44-38-41(11-9-12-48-51(4,18-10-36-71(57,58)59)45-39-42(72(60,61)62)15-17-46(45)53(48)19-8-6-7-13-49(55)56)70-47-37-40(14-16-43(44)47)52(20-23-64-28-31-68-33-30-66-25-22-54)21-24-65-29-32-69-35-34-67-27-26-63-5;1-2/h9,11-12,14-17,37-39,54H,6-8,10,13,18-36H2,1-5H3,(H2-,55,56,57,58,59,60,61,62);1-2H3/p+1.

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

[4-tert-butyl-2-[(E,3E)-3-[1-(5-carboxypentyl)-3-methyl-5-sulfo-3-(3-sulfopropyl)indol-2-ylidene]prop-1-enyl]chromen-7-ylidene]-[2-[2-[2-(2-hydroxyethoxy)ethoxy]ethoxy]ethyl]-[2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethyl]azanium;ethane has a molecular weight of 1084.38 g/mol, XLogP of 6.45, 36 rotatable bonds, 4 hydrogen bond donors, and 15 hydrogen bond acceptors.

Where does this data come from?

All data for [4-tert-butyl-2-[(E,3E)-3-[1-(5-carboxypentyl)-3-methyl-5-sulfo-3-(3-sulfopropyl)indol-2-ylidene]prop-1-enyl]chromen-7-ylidene]-[2-[2-[2-(2-hydroxyethoxy)ethoxy]ethoxy]ethyl]-[2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethyl]azanium;ethane is sourced from PubChem (CID 144584065), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).