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

C43H63N2O17S3+ — CID 123989087

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

ethyl-[4-[3-[1-[2-[2-[2-[2-[2-[2-(2-hydroxyethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethyl]-3-methyl-5-sulfo-3-(3-sulfopropyl)indol-2-ylidene]prop-1-enyl]chromen-7-ylidene]-(3-sulfopropyl)azanium (PubChem CID 123989087) has the molecular formula C43H63N2O17S3+ and a molecular weight of 976.17 g/mol. Its IUPAC name is ethyl-[4-[3-[1-[2-[2-[2-[2-[2-[2-(2-hydroxyethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethyl]-3-methyl-5-sulfo-3-(3-sulfopropyl)indol-2-ylidene]prop-1-enyl]chromen-7-ylidene]-(3-sulfopropyl)azanium.

Molecular Properties

• Compound Name: ethyl-[4-[3-[1-[2-[2-[2-[2-[2-[2-(2-hydroxyethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethyl]-3-methyl-5-sulfo-3-(3-sulfopropyl)indol-2-ylidene]prop-1-enyl]chromen-7-ylidene]-(3-sulfopropyl)azanium
• PubChem CID: 123989087
• Molecular Formula: C43H63N2O17S3+
• Molecular Weight: 976.17 g/mol
• Exact Mass: 975.33
• IUPAC Name: ethyl-[4-[3-[1-[2-[2-[2-[2-[2-[2-(2-hydroxyethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethyl]-3-methyl-5-sulfo-3-(3-sulfopropyl)indol-2-ylidene]prop-1-enyl]chromen-7-ylidene]-(3-sulfopropyl)azanium
• SMILES: CC/[N+](CCCS(=O)(=O)O)=c1/ccc2c(C=CC=C3N(CCOCCOCCOCCOCCOCCOCCO)c4ccc(S(=O)(=O)O)cc4C3(C)CCCS(=O)(=O)O)ccoc-2c1
• InChI: InChI=1S/C43H62N2O17S3/c1-3-44(15-6-32-64(50,51)52)36-9-11-38-35(13-18-62-41(38)33-36)7-4-8-42-43(2,14-5-31-63(47,48)49)39-34-37(65(53,54)55)10-12-40(39)45(42)16-19-56-21-23-58-25-27-60-29-30-61-28-26-59-24-22-57-20-17-46/h4,7-13,18,33-34,46H,3,5-6,14-17,19-32H2,1-2H3,(H2-,47,48,49,50,51,52,53,54,55)/p+1
• InChIKey: LYNOEWKYOXCGTN-UHFFFAOYSA-O
• XLogP: 3.14
• TPSA: 258.11 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 15
• Rotatable Bonds: 32
• Heavy Atoms: 65
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	976.17
LogP ≤ 5	3.14
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 ethyl-[4-[3-[1-[2-[2-[2-[2-[2-[2-(2-hydroxyethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethyl]-3-methyl-5-sulfo-3-(3-sulfopropyl)indol-2-ylidene]prop-1-enyl]chromen-7-ylidene]-(3-sulfopropyl)azanium?

The IUPAC name of ethyl-[4-[3-[1-[2-[2-[2-[2-[2-[2-(2-hydroxyethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethyl]-3-methyl-5-sulfo-3-(3-sulfopropyl)indol-2-ylidene]prop-1-enyl]chromen-7-ylidene]-(3-sulfopropyl)azanium (CID 123989087) is ethyl-[4-[3-[1-[2-[2-[2-[2-[2-[2-(2-hydroxyethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethyl]-3-methyl-5-sulfo-3-(3-sulfopropyl)indol-2-ylidene]prop-1-enyl]chromen-7-ylidene]-(3-sulfopropyl)azanium.

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

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

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

The InChIKey is LYNOEWKYOXCGTN-UHFFFAOYSA-O. The full InChI is InChI=1S/C43H62N2O17S3/c1-3-44(15-6-32-64(50,51)52)36-9-11-38-35(13-18-62-41(38)33-36)7-4-8-42-43(2,14-5-31-63(47,48)49)39-34-37(65(53,54)55)10-12-40(39)45(42)16-19-56-21-23-58-25-27-60-29-30-61-28-26-59-24-22-57-20-17-46/h4,7-13,18,33-34,46H,3,5-6,14-17,19-32H2,1-2H3,(H2-,47,48,49,50,51,52,53,54,55)/p+1.

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

ethyl-[4-[3-[1-[2-[2-[2-[2-[2-[2-(2-hydroxyethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethyl]-3-methyl-5-sulfo-3-(3-sulfopropyl)indol-2-ylidene]prop-1-enyl]chromen-7-ylidene]-(3-sulfopropyl)azanium has a molecular weight of 976.17 g/mol, XLogP of 3.14, 32 rotatable bonds, 4 hydrogen bond donors, and 15 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl-[4-[3-[1-[2-[2-[2-[2-[2-[2-(2-hydroxyethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethyl]-3-methyl-5-sulfo-3-(3-sulfopropyl)indol-2-ylidene]prop-1-enyl]chromen-7-ylidene]-(3-sulfopropyl)azanium is sourced from PubChem (CID 123989087), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).