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

C43H61N2O18S3+ — CID 140828847

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

[4-[(E,3E)-3-[1-[2-[2-[2-(2-carboxyethoxy)ethoxy]ethoxy]ethyl]-3-methyl-5-sulfo-3-(3-sulfopropyl)indol-2-ylidene]prop-1-enyl]chromen-7-ylidene]-[2-[2-(2-methoxyethoxy)ethoxy]ethyl]-(3-sulfopropyl)azanium (PubChem CID 140828847) has the molecular formula C43H61N2O18S3+ and a molecular weight of 990.16 g/mol. Its IUPAC name is [4-[(E,3E)-3-[1-[2-[2-[2-(2-carboxyethoxy)ethoxy]ethoxy]ethyl]-3-methyl-5-sulfo-3-(3-sulfopropyl)indol-2-ylidene]prop-1-enyl]chromen-7-ylidene]-[2-[2-(2-methoxyethoxy)ethoxy]ethyl]-(3-sulfopropyl)azanium.

Molecular Properties

• Compound Name: [4-[(E,3E)-3-[1-[2-[2-[2-(2-carboxyethoxy)ethoxy]ethoxy]ethyl]-3-methyl-5-sulfo-3-(3-sulfopropyl)indol-2-ylidene]prop-1-enyl]chromen-7-ylidene]-[2-[2-(2-methoxyethoxy)ethoxy]ethyl]-(3-sulfopropyl)azanium
• PubChem CID: 140828847
• Molecular Formula: C43H61N2O18S3+
• Molecular Weight: 990.16 g/mol
• Exact Mass: 989.31
• IUPAC Name: [4-[(E,3E)-3-[1-[2-[2-[2-(2-carboxyethoxy)ethoxy]ethoxy]ethyl]-3-methyl-5-sulfo-3-(3-sulfopropyl)indol-2-ylidene]prop-1-enyl]chromen-7-ylidene]-[2-[2-(2-methoxyethoxy)ethoxy]ethyl]-(3-sulfopropyl)azanium
• SMILES: COCCOCCOCC/[N+](CCCS(=O)(=O)O)=c1/ccc2c(/C=C/C=C3/N(CCOCCOCCOCCC(=O)O)c4ccc(S(=O)(=O)O)cc4C3(C)CCCS(=O)(=O)O)ccoc-2c1
• InChI: InChI=1S/C43H60N2O18S3/c1-43(14-4-30-64(48,49)50)38-33-36(66(54,55)56)9-11-39(38)45(17-21-60-26-29-62-27-24-58-18-13-42(46)47)41(43)7-3-6-34-12-19-63-40-32-35(8-10-37(34)40)44(15-5-31-65(51,52)53)16-20-59-25-28-61-23-22-57-2/h3,6-12,19,32-33H,4-5,13-18,20-31H2,1-2H3,(H3-,46,47,48,49,50,51,52,53,54,55,56)/p+1
• InChIKey: LZWLYXSHBVWEAM-UHFFFAOYSA-O
• XLogP: 3.23
• TPSA: 275.18 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 15
• Rotatable Bonds: 32
• Heavy Atoms: 66
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	990.16
LogP ≤ 5	3.23
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-[(E,3E)-3-[1-[2-[2-[2-(2-carboxyethoxy)ethoxy]ethoxy]ethyl]-3-methyl-5-sulfo-3-(3-sulfopropyl)indol-2-ylidene]prop-1-enyl]chromen-7-ylidene]-[2-[2-(2-methoxyethoxy)ethoxy]ethyl]-(3-sulfopropyl)azanium?

The IUPAC name of [4-[(E,3E)-3-[1-[2-[2-[2-(2-carboxyethoxy)ethoxy]ethoxy]ethyl]-3-methyl-5-sulfo-3-(3-sulfopropyl)indol-2-ylidene]prop-1-enyl]chromen-7-ylidene]-[2-[2-(2-methoxyethoxy)ethoxy]ethyl]-(3-sulfopropyl)azanium (CID 140828847) is [4-[(E,3E)-3-[1-[2-[2-[2-(2-carboxyethoxy)ethoxy]ethoxy]ethyl]-3-methyl-5-sulfo-3-(3-sulfopropyl)indol-2-ylidene]prop-1-enyl]chromen-7-ylidene]-[2-[2-(2-methoxyethoxy)ethoxy]ethyl]-(3-sulfopropyl)azanium.

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

The canonical SMILES for [4-[(E,3E)-3-[1-[2-[2-[2-(2-carboxyethoxy)ethoxy]ethoxy]ethyl]-3-methyl-5-sulfo-3-(3-sulfopropyl)indol-2-ylidene]prop-1-enyl]chromen-7-ylidene]-[2-[2-(2-methoxyethoxy)ethoxy]ethyl]-(3-sulfopropyl)azanium is COCCOCCOCC/[N+](CCCS(=O)(=O)O)=c1/ccc2c(/C=C/C=C3/N(CCOCCOCCOCCC(=O)O)c4ccc(S(=O)(=O)O)cc4C3(C)CCCS(=O)(=O)O)ccoc-2c1.

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

The InChIKey is LZWLYXSHBVWEAM-UHFFFAOYSA-O. The full InChI is InChI=1S/C43H60N2O18S3/c1-43(14-4-30-64(48,49)50)38-33-36(66(54,55)56)9-11-39(38)45(17-21-60-26-29-62-27-24-58-18-13-42(46)47)41(43)7-3-6-34-12-19-63-40-32-35(8-10-37(34)40)44(15-5-31-65(51,52)53)16-20-59-25-28-61-23-22-57-2/h3,6-12,19,32-33H,4-5,13-18,20-31H2,1-2H3,(H3-,46,47,48,49,50,51,52,53,54,55,56)/p+1.

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

[4-[(E,3E)-3-[1-[2-[2-[2-(2-carboxyethoxy)ethoxy]ethoxy]ethyl]-3-methyl-5-sulfo-3-(3-sulfopropyl)indol-2-ylidene]prop-1-enyl]chromen-7-ylidene]-[2-[2-(2-methoxyethoxy)ethoxy]ethyl]-(3-sulfopropyl)azanium has a molecular weight of 990.16 g/mol, XLogP of 3.23, 32 rotatable bonds, 4 hydrogen bond donors, and 15 hydrogen bond acceptors.

Where does this data come from?

All data for [4-[(E,3E)-3-[1-[2-[2-[2-(2-carboxyethoxy)ethoxy]ethoxy]ethyl]-3-methyl-5-sulfo-3-(3-sulfopropyl)indol-2-ylidene]prop-1-enyl]chromen-7-ylidene]-[2-[2-(2-methoxyethoxy)ethoxy]ethyl]-(3-sulfopropyl)azanium is sourced from PubChem (CID 140828847), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).