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

C47H69N2O20S3+ — CID 123966528

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

[4-[3-[1-[2-[2-[2-[2-(2-carboxyethoxy)ethoxy]ethoxy]ethoxy]ethyl]-3-methyl-5-sulfo-3-(3-sulfopropyl)indol-2-ylidene]prop-1-enyl]chromen-7-ylidene]-[2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethyl]-(3-sulfopropyl)azanium (PubChem CID 123966528) has the molecular formula C47H69N2O20S3+ and a molecular weight of 1078.26 g/mol. Its IUPAC name is [4-[3-[1-[2-[2-[2-[2-(2-carboxyethoxy)ethoxy]ethoxy]ethoxy]ethyl]-3-methyl-5-sulfo-3-(3-sulfopropyl)indol-2-ylidene]prop-1-enyl]chromen-7-ylidene]-[2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethyl]-(3-sulfopropyl)azanium.

Molecular Properties

• Compound Name: [4-[3-[1-[2-[2-[2-[2-(2-carboxyethoxy)ethoxy]ethoxy]ethoxy]ethyl]-3-methyl-5-sulfo-3-(3-sulfopropyl)indol-2-ylidene]prop-1-enyl]chromen-7-ylidene]-[2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethyl]-(3-sulfopropyl)azanium
• PubChem CID: 123966528
• Molecular Formula: C47H69N2O20S3+
• Molecular Weight: 1078.26 g/mol
• Exact Mass: 1077.36
• IUPAC Name: [4-[3-[1-[2-[2-[2-[2-(2-carboxyethoxy)ethoxy]ethoxy]ethoxy]ethyl]-3-methyl-5-sulfo-3-(3-sulfopropyl)indol-2-ylidene]prop-1-enyl]chromen-7-ylidene]-[2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethyl]-(3-sulfopropyl)azanium
• SMILES: COCCOCCOCCOCC/[N+](CCCS(=O)(=O)O)=c1/ccc2c(C=CC=C3N(CCOCCOCCOCCOCCC(=O)O)c4ccc(S(=O)(=O)O)cc4C3(C)CCCS(=O)(=O)O)ccoc-2c1
• InChI: InChI=1S/C47H68N2O20S3/c1-47(14-4-34-70(52,53)54)42-37-40(72(58,59)60)9-11-43(42)49(17-21-64-26-29-68-33-32-66-27-24-62-18-13-46(50)51)45(47)7-3-6-38-12-19-69-44-36-39(8-10-41(38)44)48(15-5-35-71(55,56)57)16-20-63-25-28-67-31-30-65-23-22-61-2/h3,6-12,19,36-37H,4-5,13-18,20-35H2,1-2H3,(H3-,50,51,52,53,54,55,56,57,58,59,60)/p+1
• InChIKey: CSHNWAGMXQNRBV-UHFFFAOYSA-O
• XLogP: 3.26
• TPSA: 293.64 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 17
• Rotatable Bonds: 38
• Heavy Atoms: 72
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1078.26
LogP ≤ 5	3.26
H-Bond Donors ≤ 5	4
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 [4-[3-[1-[2-[2-[2-[2-(2-carboxyethoxy)ethoxy]ethoxy]ethoxy]ethyl]-3-methyl-5-sulfo-3-(3-sulfopropyl)indol-2-ylidene]prop-1-enyl]chromen-7-ylidene]-[2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethyl]-(3-sulfopropyl)azanium?

The IUPAC name of [4-[3-[1-[2-[2-[2-[2-(2-carboxyethoxy)ethoxy]ethoxy]ethoxy]ethyl]-3-methyl-5-sulfo-3-(3-sulfopropyl)indol-2-ylidene]prop-1-enyl]chromen-7-ylidene]-[2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethyl]-(3-sulfopropyl)azanium (CID 123966528) is [4-[3-[1-[2-[2-[2-[2-(2-carboxyethoxy)ethoxy]ethoxy]ethoxy]ethyl]-3-methyl-5-sulfo-3-(3-sulfopropyl)indol-2-ylidene]prop-1-enyl]chromen-7-ylidene]-[2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethyl]-(3-sulfopropyl)azanium.

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

The canonical SMILES for [4-[3-[1-[2-[2-[2-[2-(2-carboxyethoxy)ethoxy]ethoxy]ethoxy]ethyl]-3-methyl-5-sulfo-3-(3-sulfopropyl)indol-2-ylidene]prop-1-enyl]chromen-7-ylidene]-[2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethyl]-(3-sulfopropyl)azanium is COCCOCCOCCOCC/[N+](CCCS(=O)(=O)O)=c1/ccc2c(C=CC=C3N(CCOCCOCCOCCOCCC(=O)O)c4ccc(S(=O)(=O)O)cc4C3(C)CCCS(=O)(=O)O)ccoc-2c1.

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

The InChIKey is CSHNWAGMXQNRBV-UHFFFAOYSA-O. The full InChI is InChI=1S/C47H68N2O20S3/c1-47(14-4-34-70(52,53)54)42-37-40(72(58,59)60)9-11-43(42)49(17-21-64-26-29-68-33-32-66-27-24-62-18-13-46(50)51)45(47)7-3-6-38-12-19-69-44-36-39(8-10-41(38)44)48(15-5-35-71(55,56)57)16-20-63-25-28-67-31-30-65-23-22-61-2/h3,6-12,19,36-37H,4-5,13-18,20-35H2,1-2H3,(H3-,50,51,52,53,54,55,56,57,58,59,60)/p+1.

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

[4-[3-[1-[2-[2-[2-[2-(2-carboxyethoxy)ethoxy]ethoxy]ethoxy]ethyl]-3-methyl-5-sulfo-3-(3-sulfopropyl)indol-2-ylidene]prop-1-enyl]chromen-7-ylidene]-[2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethyl]-(3-sulfopropyl)azanium has a molecular weight of 1078.26 g/mol, XLogP of 3.26, 38 rotatable bonds, 4 hydrogen bond donors, and 17 hydrogen bond acceptors.

Where does this data come from?

All data for [4-[3-[1-[2-[2-[2-[2-(2-carboxyethoxy)ethoxy]ethoxy]ethoxy]ethyl]-3-methyl-5-sulfo-3-(3-sulfopropyl)indol-2-ylidene]prop-1-enyl]chromen-7-ylidene]-[2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethyl]-(3-sulfopropyl)azanium is sourced from PubChem (CID 123966528), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).